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/1-a21c7401/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1-a21c7401/inputs/seq.fa: 1 curr_seq: _AUUUCGAGAGCUUACAUCGACUGUCCGCCGCCCCCAGUGACAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUUUCGAGAGCUUACAUCGACUGUCCGCCGCCCCCAGUGACAGC 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 44 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: 225 n_atoms_counter: 225 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 44.000000 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/1-a21c7401/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1-a21c7401/inputs/seq.fa: 1 curr_seq: _AUUUCGAGAGCUUACAUCGACUGUCCGCCGCCCCCAGUGACAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUUUCGAGAGCUUACAUCGACUGUCCGCCGCCCCCAGUGACAGC 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 44 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: 225 n_atoms_counter: 225 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 44.000000 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/1-a21c7401/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1-a21c7401/inputs/seq.fa: 1 curr_seq: _AUUUCGAGAGCUUACAUCGACUGUCCGCCGCCCCCAGUGACAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUUUCGAGAGCUUACAUCGACUGUCCGCCGCCCCCAGUGACAGC 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 44 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: 225 n_atoms_counter: 225 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 44.000000 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/1-a21c7401/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1-a21c7401/inputs/seq.fa: 1 curr_seq: _AUUUCGAGAGCUUACAUCGACUGUCCGCCGCCCCCAGUGACAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUUUCGAGAGCUUACAUCGACUGUCCGCCGCCCCCAGUGACAGC 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 44 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: 225 n_atoms_counter: 225 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 44.000000 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/1-a21c7401/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1-a21c7401/inputs/seq.fa: 1 curr_seq: _AUUUCGAGAGCUUACAUCGACUGUCCGCCGCCCCCAGUGACAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUUUCGAGAGCUUACAUCGACUGUCCGCCGCCCCCAGUGACAGC 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 44 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: 225 n_atoms_counter: 225 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 44.000000 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/1-a21c7401/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1-a21c7401/inputs/seq.fa: 1 curr_seq: _AUUUCGAGAGCUUACAUCGACUGUCCGCCGCCCCCAGUGACAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUUUCGAGAGCUUACAUCGACUGUCCGCCGCCCCCAGUGACAGC 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 44 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: 225 n_atoms_counter: 225 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 44.000000 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/1-a21c7401/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1-a21c7401/inputs/seq.fa: 1 curr_seq: _AUUUCGAGAGCUUACAUCGACUGUCCGCCGCCCCCAGUGACAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUUUCGAGAGCUUACAUCGACUGUCCGCCGCCCCCAGUGACAGC 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 44 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: 225 n_atoms_counter: 225 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 44.000000 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/1-a21c7401/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1-a21c7401/inputs/seq.fa: 1 curr_seq: _AUUUCGAGAGCUUACAUCGACUGUCCGCCGCCCCCAGUGACAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUUUCGAGAGCUUACAUCGACUGUCCGCCGCCCCCAGUGACAGC 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 44 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: 225 n_atoms_counter: 225 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 44.000000 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/1-a21c7401/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1-a21c7401/inputs/seq.fa: 1 curr_seq: _AUUUCGAGAGCUUACAUCGACUGUCCGCCGCCCCCAGUGACAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUUUCGAGAGCUUACAUCGACUGUCCGCCGCCCCCAGUGACAGC 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 44 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: 225 n_atoms_counter: 225 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 44.000000 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/1-a21c7401/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1-a21c7401/inputs/seq.fa: 1 curr_seq: _AUUUCGAGAGCUUACAUCGACUGUCCGCCGCCCCCAGUGACAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUUUCGAGAGCUUACAUCGACUGUCCGCCGCCCCCAGUGACAGC 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 44 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: 225 n_atoms_counter: 225 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 44.000000 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: -175.798956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.798956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.798956 (E_RNA) where: Base-Base interactions energy: -4.193 where: short stacking energy: -4.193 Base-Backbone interact. energy: -0.000 local terms energy: -171.605599 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -36.954 tors. eta vs tors. theta energy: -19.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -175.798956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.798956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.798956 (E_RNA) where: Base-Base interactions energy: -4.193 where: short stacking energy: -4.193 Base-Backbone interact. energy: -0.000 local terms energy: -171.605599 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -36.954 tors. eta vs tors. theta energy: -19.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -175.798956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.798956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.798956 (E_RNA) where: Base-Base interactions energy: -4.193 where: short stacking energy: -4.193 Base-Backbone interact. energy: -0.000 local terms energy: -171.605599 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -36.954 tors. eta vs tors. theta energy: -19.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -175.798956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.798956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.798956 (E_RNA) where: Base-Base interactions energy: -4.193 where: short stacking energy: -4.193 Base-Backbone interact. energy: -0.000 local terms energy: -171.605599 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -36.954 tors. eta vs tors. theta energy: -19.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -175.798956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.798956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.798956 (E_RNA) where: Base-Base interactions energy: -4.193 where: short stacking energy: -4.193 Base-Backbone interact. energy: -0.000 local terms energy: -171.605599 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -36.954 tors. eta vs tors. theta energy: -19.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -175.798956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.798956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.798956 (E_RNA) where: Base-Base interactions energy: -4.193 where: short stacking energy: -4.193 Base-Backbone interact. energy: -0.000 local terms energy: -171.605599 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -36.954 tors. eta vs tors. theta energy: -19.336 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: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -175.798956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.798956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.798956 (E_RNA) where: Base-Base interactions energy: -4.193 where: short stacking energy: -4.193 Base-Backbone interact. energy: -0.000 local terms energy: -171.605599 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -36.954 tors. eta vs tors. theta energy: -19.336 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: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -175.798956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.798956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.798956 (E_RNA) where: Base-Base interactions energy: -4.193 where: short stacking energy: -4.193 Base-Backbone interact. energy: -0.000 local terms energy: -171.605599 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -36.954 tors. eta vs tors. theta energy: -19.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -175.798956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.798956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.798956 (E_RNA) where: Base-Base interactions energy: -4.193 where: short stacking energy: -4.193 Base-Backbone interact. energy: -0.000 local terms energy: -171.605599 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -36.954 tors. eta vs tors. theta energy: -19.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -175.798956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.798956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.798956 (E_RNA) where: Base-Base interactions energy: -4.193 where: short stacking energy: -4.193 Base-Backbone interact. energy: -0.000 local terms energy: -171.605599 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -36.954 tors. eta vs tors. theta energy: -19.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -265.295358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.295358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.295358 (E_RNA) where: Base-Base interactions energy: -126.337 where: short stacking energy: -99.198 Base-Backbone interact. energy: -0.203 local terms energy: -138.755397 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -24.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -270.119453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.119453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.119453 (E_RNA) where: Base-Base interactions energy: -125.529 where: short stacking energy: -114.457 Base-Backbone interact. energy: -0.083 local terms energy: -144.507534 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -33.126 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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -244.691716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.691716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.691716 (E_RNA) where: Base-Base interactions energy: -124.738 where: short stacking energy: -100.566 Base-Backbone interact. energy: 0.031 local terms energy: -119.984633 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -21.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -239.717409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.717409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.717409 (E_RNA) where: Base-Base interactions energy: -128.357 where: short stacking energy: -87.691 Base-Backbone interact. energy: -0.299 local terms energy: -111.061751 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -14.426 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: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -223.529211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.529211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.529211 (E_RNA) where: Base-Base interactions energy: -91.483 where: short stacking energy: -82.856 Base-Backbone interact. energy: 0.367 local terms energy: -132.413255 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -21.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -212.323606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.323606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.323606 (E_RNA) where: Base-Base interactions energy: -110.135 where: short stacking energy: -63.638 Base-Backbone interact. energy: 0.180 local terms energy: -102.368995 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -3.655 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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -179.183503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.183503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.183503 (E_RNA) where: Base-Base interactions energy: -73.905 where: short stacking energy: -56.047 Base-Backbone interact. energy: 1.556 local terms energy: -106.834470 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -19.162 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: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -175.820573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.820573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.820573 (E_RNA) where: Base-Base interactions energy: -5.193 where: short stacking energy: -5.193 Base-Backbone interact. energy: -0.000 local terms energy: -170.627214 where: bonds (distance) C4'-P energy: -42.634 bonds (distance) P-C4' energy: -40.253 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -36.917 tors. eta vs tors. theta energy: -19.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -175.820573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.820573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.820573 (E_RNA) where: Base-Base interactions energy: -5.193 where: short stacking energy: -5.193 Base-Backbone interact. energy: -0.000 local terms energy: -170.627214 where: bonds (distance) C4'-P energy: -42.634 bonds (distance) P-C4' energy: -40.253 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -36.917 tors. eta vs tors. theta energy: -19.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -175.820573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.820573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.820573 (E_RNA) where: Base-Base interactions energy: -5.193 where: short stacking energy: -5.193 Base-Backbone interact. energy: -0.000 local terms energy: -170.627214 where: bonds (distance) C4'-P energy: -42.634 bonds (distance) P-C4' energy: -40.253 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -36.917 tors. eta vs tors. theta energy: -19.103 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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -293.282205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.282205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.282205 (E_RNA) where: Base-Base interactions energy: -158.508 where: short stacking energy: -110.512 Base-Backbone interact. energy: -0.315 local terms energy: -134.459053 where: bonds (distance) C4'-P energy: -32.752 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -26.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -289.940956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.940956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.940956 (E_RNA) where: Base-Base interactions energy: -157.434 where: short stacking energy: -106.960 Base-Backbone interact. energy: -0.161 local terms energy: -132.346316 where: bonds (distance) C4'-P energy: -30.941 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -22.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -250.960150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.960150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.960150 (E_RNA) where: Base-Base interactions energy: -124.500 where: short stacking energy: -101.411 Base-Backbone interact. energy: 0.530 local terms energy: -126.989372 where: bonds (distance) C4'-P energy: -30.832 bonds (distance) P-C4' energy: -32.839 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -18.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -232.368706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.368706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.368706 (E_RNA) where: Base-Base interactions energy: -106.058 where: short stacking energy: -87.865 Base-Backbone interact. energy: -0.135 local terms energy: -126.176451 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -17.368 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: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -201.357228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.357228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.357228 (E_RNA) where: Base-Base interactions energy: -86.972 where: short stacking energy: -68.925 Base-Backbone interact. energy: 0.869 local terms energy: -115.254366 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -14.603 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: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -216.085573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.085573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.085573 (E_RNA) where: Base-Base interactions energy: -107.092 where: short stacking energy: -74.216 Base-Backbone interact. energy: 1.270 local terms energy: -110.263283 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -33.502 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -21.925 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: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -169.211083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.211083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.211083 (E_RNA) where: Base-Base interactions energy: -67.510 where: short stacking energy: -49.256 Base-Backbone interact. energy: -0.120 local terms energy: -101.581023 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -4.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -170.910588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.910588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.910588 (E_RNA) where: Base-Base interactions energy: -70.015 where: short stacking energy: -49.793 Base-Backbone interact. energy: -0.517 local terms energy: -100.378786 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -19.478 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: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -149.582014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.582014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.582014 (E_RNA) where: Base-Base interactions energy: -64.262 where: short stacking energy: -35.090 Base-Backbone interact. energy: -0.179 local terms energy: -85.141164 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -20.438 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -2.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -139.680093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.680093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.680093 (E_RNA) where: Base-Base interactions energy: -48.994 where: short stacking energy: -44.705 Base-Backbone interact. energy: 0.590 local terms energy: -91.275549 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -4.792 tors. eta vs tors. theta energy: -6.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -308.603769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.603769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.603769 (E_RNA) where: Base-Base interactions energy: -175.772 where: short stacking energy: -94.816 Base-Backbone interact. energy: 0.828 local terms energy: -133.660042 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -32.273 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -16.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -298.872192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.872192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.872192 (E_RNA) where: Base-Base interactions energy: -163.020 where: short stacking energy: -96.057 Base-Backbone interact. energy: -0.209 local terms energy: -135.643309 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -29.129 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: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -307.793939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.793939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.793939 (E_RNA) where: Base-Base interactions energy: -184.500 where: short stacking energy: -110.679 Base-Backbone interact. energy: -1.464 local terms energy: -121.829149 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -31.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -211.226921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.226921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.226921 (E_RNA) where: Base-Base interactions energy: -93.785 where: short stacking energy: -78.170 Base-Backbone interact. energy: -0.476 local terms energy: -116.966048 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -10.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -232.985299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.985299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.985299 (E_RNA) where: Base-Base interactions energy: -121.856 where: short stacking energy: -66.963 Base-Backbone interact. energy: -0.549 local terms energy: -110.580154 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -24.703 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: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -194.390597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.390597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.390597 (E_RNA) where: Base-Base interactions energy: -88.159 where: short stacking energy: -62.882 Base-Backbone interact. energy: -0.720 local terms energy: -105.511699 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -14.957 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: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -192.933104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.933104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.933104 (E_RNA) where: Base-Base interactions energy: -92.260 where: short stacking energy: -64.500 Base-Backbone interact. energy: 1.441 local terms energy: -102.114850 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -21.754 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -7.670 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: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -167.187066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.187066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.187066 (E_RNA) where: Base-Base interactions energy: -70.140 where: short stacking energy: -65.726 Base-Backbone interact. energy: 1.746 local terms energy: -98.792594 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -9.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -149.410774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.410774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.410774 (E_RNA) where: Base-Base interactions energy: -41.753 where: short stacking energy: -41.029 Base-Backbone interact. energy: 1.248 local terms energy: -108.906252 where: bonds (distance) C4'-P energy: -32.334 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -7.213 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: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -192.452234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.452234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.452234 (E_RNA) where: Base-Base interactions energy: -92.002 where: short stacking energy: -53.592 Base-Backbone interact. energy: -0.375 local terms energy: -100.074976 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -11.781 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: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -330.715408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.715408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.715408 (E_RNA) where: Base-Base interactions energy: -190.207 where: short stacking energy: -110.430 Base-Backbone interact. energy: -0.991 local terms energy: -139.516856 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -27.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -330.836373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.836373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.836373 (E_RNA) where: Base-Base interactions energy: -191.452 where: short stacking energy: -120.941 Base-Backbone interact. energy: -0.098 local terms energy: -139.286581 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -32.727 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -28.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -328.818492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.818492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.818492 (E_RNA) where: Base-Base interactions energy: -194.103 where: short stacking energy: -102.538 Base-Backbone interact. energy: 0.642 local terms energy: -135.357126 where: bonds (distance) C4'-P energy: -29.913 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -24.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -261.789826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.789826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.789826 (E_RNA) where: Base-Base interactions energy: -149.411 where: short stacking energy: -91.885 Base-Backbone interact. energy: 0.043 local terms energy: -112.420962 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -33.107 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -16.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -242.466309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.466309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.466309 (E_RNA) where: Base-Base interactions energy: -125.654 where: short stacking energy: -97.877 Base-Backbone interact. energy: -0.260 local terms energy: -116.551726 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -18.838 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -18.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -282.481291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.481291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.481291 (E_RNA) where: Base-Base interactions energy: -169.003 where: short stacking energy: -91.201 Base-Backbone interact. energy: 2.143 local terms energy: -115.621589 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -18.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -218.733777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.733777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.733777 (E_RNA) where: Base-Base interactions energy: -121.605 where: short stacking energy: -63.915 Base-Backbone interact. energy: -0.361 local terms energy: -96.768404 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -33.250 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -10.503 tors. eta vs tors. theta energy: -9.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -167.489989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.489989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.489989 (E_RNA) where: Base-Base interactions energy: -70.619 where: short stacking energy: -50.386 Base-Backbone interact. energy: -0.814 local terms energy: -96.057045 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -6.452 tors. eta vs tors. theta energy: -4.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -143.709815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.709815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.709815 (E_RNA) where: Base-Base interactions energy: -58.570 where: short stacking energy: -31.939 Base-Backbone interact. energy: -0.834 local terms energy: -84.305713 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -9.180 tors. eta vs tors. theta energy: 2.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -151.643224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.643224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.643224 (E_RNA) where: Base-Base interactions energy: -67.301 where: short stacking energy: -51.856 Base-Backbone interact. energy: 1.604 local terms energy: -85.946899 where: bonds (distance) C4'-P energy: -29.507 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -16.802 flat angles P-C4'-P energy: -15.574 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: 1, replica: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -384.149174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.149174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.149174 (E_RNA) where: Base-Base interactions energy: -251.018 where: short stacking energy: -112.949 Base-Backbone interact. energy: -0.605 local terms energy: -132.525433 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -31.731 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -22.062 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: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -327.014939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.014939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.014939 (E_RNA) where: Base-Base interactions energy: -202.502 where: short stacking energy: -105.875 Base-Backbone interact. energy: -0.966 local terms energy: -123.547315 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -35.713 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -18.701 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: 1 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -316.490776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.490776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.490776 (E_RNA) where: Base-Base interactions energy: -189.928 where: short stacking energy: -110.928 Base-Backbone interact. energy: -2.254 local terms energy: -124.309259 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -28.493 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: 4, replica: 6 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -271.318700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.318700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.318700 (E_RNA) where: Base-Base interactions energy: -178.826 where: short stacking energy: -77.277 Base-Backbone interact. energy: 1.268 local terms energy: -93.760774 where: bonds (distance) C4'-P energy: -29.574 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -7.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -318.097521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.097521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.097521 (E_RNA) where: Base-Base interactions energy: -196.551 where: short stacking energy: -97.244 Base-Backbone interact. energy: -0.636 local terms energy: -120.910210 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -25.569 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: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -213.226104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.226104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.226104 (E_RNA) where: Base-Base interactions energy: -112.282 where: short stacking energy: -79.572 Base-Backbone interact. energy: -1.367 local terms energy: -99.577522 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -20.194 flat angles P-C4'-P energy: -20.236 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: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -216.090525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.090525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.090525 (E_RNA) where: Base-Base interactions energy: -105.630 where: short stacking energy: -72.443 Base-Backbone interact. energy: 0.809 local terms energy: -111.269367 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -17.448 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: 8, replica: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -169.771077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.771077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.771077 (E_RNA) where: Base-Base interactions energy: -72.650 where: short stacking energy: -50.769 Base-Backbone interact. energy: 2.769 local terms energy: -99.889929 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -23.692 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -5.524 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: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -160.512503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.512503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.512503 (E_RNA) where: Base-Base interactions energy: -54.324 where: short stacking energy: -53.936 Base-Backbone interact. energy: -1.222 local terms energy: -104.967113 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -15.795 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: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -133.984933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.984933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.984933 (E_RNA) where: Base-Base interactions energy: -40.056 where: short stacking energy: -36.719 Base-Backbone interact. energy: -0.336 local terms energy: -93.592290 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: 4.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -382.767489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.767489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.767489 (E_RNA) where: Base-Base interactions energy: -241.775 where: short stacking energy: -118.214 Base-Backbone interact. energy: -0.062 local terms energy: -140.931072 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -34.236 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -31.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -319.983848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.983848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.983848 (E_RNA) where: Base-Base interactions energy: -181.958 where: short stacking energy: -112.648 Base-Backbone interact. energy: -0.175 local terms energy: -137.850861 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -29.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -348.587771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.587771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.587771 (E_RNA) where: Base-Base interactions energy: -214.250 where: short stacking energy: -118.102 Base-Backbone interact. energy: -0.178 local terms energy: -134.159573 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -37.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -339.753170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.753170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.753170 (E_RNA) where: Base-Base interactions energy: -191.843 where: short stacking energy: -105.423 Base-Backbone interact. energy: -0.112 local terms energy: -147.798276 where: bonds (distance) C4'-P energy: -31.597 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -31.644 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: 6 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -262.637285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.637285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.637285 (E_RNA) where: Base-Base interactions energy: -145.775 where: short stacking energy: -59.496 Base-Backbone interact. energy: -1.341 local terms energy: -115.520523 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -11.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -211.892146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.892146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.892146 (E_RNA) where: Base-Base interactions energy: -105.333 where: short stacking energy: -67.201 Base-Backbone interact. energy: -0.348 local terms energy: -106.211602 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -10.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -179.607976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.607976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.607976 (E_RNA) where: Base-Base interactions energy: -67.552 where: short stacking energy: -64.244 Base-Backbone interact. energy: -0.124 local terms energy: -111.932284 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -13.184 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: 7 Temperature: 1.250000 Total energy: -157.786634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.786634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.786634 (E_RNA) where: Base-Base interactions energy: -42.994 where: short stacking energy: -40.167 Base-Backbone interact. energy: -0.407 local terms energy: -114.385619 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -33.218 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -15.752 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: 9, replica: 5 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -143.084057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.084057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.084057 (E_RNA) where: Base-Base interactions energy: -70.021 where: short stacking energy: -44.414 Base-Backbone interact. energy: -0.725 local terms energy: -72.337138 where: bonds (distance) C4'-P energy: -13.874 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -1.372 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: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -132.027228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.027228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.027228 (E_RNA) where: Base-Base interactions energy: -53.026 where: short stacking energy: -34.442 Base-Backbone interact. energy: -0.973 local terms energy: -78.027682 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -16.148 flat angles P-C4'-P energy: -11.937 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: 1, replica: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -401.022720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.022720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.022720 (E_RNA) where: Base-Base interactions energy: -257.875 where: short stacking energy: -120.138 Base-Backbone interact. energy: -0.267 local terms energy: -142.881290 where: bonds (distance) C4'-P energy: -31.751 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -33.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -332.274913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.274913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.274913 (E_RNA) where: Base-Base interactions energy: -197.912 where: short stacking energy: -101.974 Base-Backbone interact. energy: -1.086 local terms energy: -133.277149 where: bonds (distance) C4'-P energy: -31.892 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -20.008 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: 8 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -346.308385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.308385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.308385 (E_RNA) where: Base-Base interactions energy: -205.878 where: short stacking energy: -116.309 Base-Backbone interact. energy: 0.688 local terms energy: -141.117733 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -29.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -317.948234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.948234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.948234 (E_RNA) where: Base-Base interactions energy: -184.304 where: short stacking energy: -112.653 Base-Backbone interact. energy: -1.243 local terms energy: -132.400645 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -29.544 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: 8 Temperature: 1.100000 Total energy: -250.127014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.127014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.127014 (E_RNA) where: Base-Base interactions energy: -134.185 where: short stacking energy: -84.813 Base-Backbone interact. energy: -0.448 local terms energy: -115.493468 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -18.427 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: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -218.391157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.391157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.391157 (E_RNA) where: Base-Base interactions energy: -107.526 where: short stacking energy: -73.672 Base-Backbone interact. energy: -0.092 local terms energy: -110.774125 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -35.738 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -10.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -183.048578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.048578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.048578 (E_RNA) where: Base-Base interactions energy: -81.020 where: short stacking energy: -66.520 Base-Backbone interact. energy: -0.711 local terms energy: -101.317372 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -4.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -159.046720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.046720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.046720 (E_RNA) where: Base-Base interactions energy: -56.280 where: short stacking energy: -51.918 Base-Backbone interact. energy: 0.124 local terms energy: -102.890866 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -7.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -144.428264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.428264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.428264 (E_RNA) where: Base-Base interactions energy: -53.883 where: short stacking energy: -43.897 Base-Backbone interact. energy: -0.964 local terms energy: -89.581999 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -17.546 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -2.221 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: 10, replica: 5 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -135.899304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.899304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.899304 (E_RNA) where: Base-Base interactions energy: -47.356 where: short stacking energy: -42.078 Base-Backbone interact. energy: -0.458 local terms energy: -88.085695 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: 4.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -389.633333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.633333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.633333 (E_RNA) where: Base-Base interactions energy: -237.251 where: short stacking energy: -125.242 Base-Backbone interact. energy: -0.445 local terms energy: -151.937453 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -33.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -341.102151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.102151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.102151 (E_RNA) where: Base-Base interactions energy: -197.651 where: short stacking energy: -104.842 Base-Backbone interact. energy: 1.768 local terms energy: -145.219073 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -32.406 flat angles C4'-P-C4' energy: -35.369 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -23.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -363.839753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.839753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.839753 (E_RNA) where: Base-Base interactions energy: -227.852 where: short stacking energy: -117.661 Base-Backbone interact. energy: -0.157 local terms energy: -135.831012 where: bonds (distance) C4'-P energy: -31.337 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -27.725 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: 1 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -325.817246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.817246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.817246 (E_RNA) where: Base-Base interactions energy: -196.720 where: short stacking energy: -101.534 Base-Backbone interact. energy: -0.584 local terms energy: -128.513513 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -28.057 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: 6 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -261.890154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.890154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.890154 (E_RNA) where: Base-Base interactions energy: -124.093 where: short stacking energy: -67.930 Base-Backbone interact. energy: -0.740 local terms energy: -137.057937 where: bonds (distance) C4'-P energy: -31.684 bonds (distance) P-C4' energy: -33.190 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -23.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -231.276626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.276626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.276626 (E_RNA) where: Base-Base interactions energy: -115.727 where: short stacking energy: -76.781 Base-Backbone interact. energy: -0.288 local terms energy: -115.261027 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -19.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -188.634914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.634914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.634914 (E_RNA) where: Base-Base interactions energy: -86.620 where: short stacking energy: -49.819 Base-Backbone interact. energy: -0.351 local terms energy: -101.663301 where: bonds (distance) C4'-P energy: -29.284 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -3.877 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: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -158.296595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.296595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.296595 (E_RNA) where: Base-Base interactions energy: -59.085 where: short stacking energy: -45.529 Base-Backbone interact. energy: -0.034 local terms energy: -99.177344 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -9.196 tors. eta vs tors. theta energy: -9.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -135.858492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.858492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.858492 (E_RNA) where: Base-Base interactions energy: -46.784 where: short stacking energy: -47.584 Base-Backbone interact. energy: -0.216 local terms energy: -88.858465 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -9.776 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: 10, replica: 5 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -135.251720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.251720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.251720 (E_RNA) where: Base-Base interactions energy: -45.905 where: short stacking energy: -45.112 Base-Backbone interact. energy: -0.273 local terms energy: -89.073714 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -16.948 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: 1, replica: 4 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -397.217889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.217889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.217889 (E_RNA) where: Base-Base interactions energy: -256.117 where: short stacking energy: -128.890 Base-Backbone interact. energy: -0.380 local terms energy: -140.721582 where: bonds (distance) C4'-P energy: -30.096 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -35.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -314.363102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.363102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.363102 (E_RNA) where: Base-Base interactions energy: -179.974 where: short stacking energy: -93.721 Base-Backbone interact. energy: -0.379 local terms energy: -134.009479 where: bonds (distance) C4'-P energy: -34.549 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -24.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -387.622971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.622971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.622971 (E_RNA) where: Base-Base interactions energy: -236.969 where: short stacking energy: -127.136 Base-Backbone interact. energy: -0.098 local terms energy: -150.556470 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -32.379 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -38.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -351.788408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.788408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.788408 (E_RNA) where: Base-Base interactions energy: -219.027 where: short stacking energy: -106.444 Base-Backbone interact. energy: -0.516 local terms energy: -132.244921 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -25.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -261.648618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.648618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.648618 (E_RNA) where: Base-Base interactions energy: -145.160 where: short stacking energy: -78.070 Base-Backbone interact. energy: -0.429 local terms energy: -116.059672 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -20.637 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -21.758 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: 6, replica: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -263.874511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.874511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.874511 (E_RNA) where: Base-Base interactions energy: -147.589 where: short stacking energy: -90.832 Base-Backbone interact. energy: -0.017 local terms energy: -116.268615 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -21.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -223.530598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.530598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.530598 (E_RNA) where: Base-Base interactions energy: -109.469 where: short stacking energy: -75.444 Base-Backbone interact. energy: 0.034 local terms energy: -114.096355 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -21.060 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: 10 Temperature: 1.250000 Total energy: -150.662292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.662292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.662292 (E_RNA) where: Base-Base interactions energy: -54.795 where: short stacking energy: -40.818 Base-Backbone interact. energy: -0.204 local terms energy: -95.663595 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -2.031 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: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -142.172981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.172981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.172981 (E_RNA) where: Base-Base interactions energy: -46.150 where: short stacking energy: -46.150 Base-Backbone interact. energy: -0.473 local terms energy: -95.549497 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -7.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -171.138549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.138549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.138549 (E_RNA) where: Base-Base interactions energy: -82.969 where: short stacking energy: -58.832 Base-Backbone interact. energy: -0.334 local terms energy: -87.834809 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -15.640 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: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -424.111952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.111952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.111952 (E_RNA) where: Base-Base interactions energy: -262.522 where: short stacking energy: -129.097 Base-Backbone interact. energy: 2.730 local terms energy: -164.320140 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -36.852 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -38.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -405.531532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.531532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.531532 (E_RNA) where: Base-Base interactions energy: -260.269 where: short stacking energy: -139.295 Base-Backbone interact. energy: 0.395 local terms energy: -145.657652 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -40.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -309.145586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.145586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.145586 (E_RNA) where: Base-Base interactions energy: -171.688 where: short stacking energy: -95.716 Base-Backbone interact. energy: 0.128 local terms energy: -137.585392 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -26.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -346.985754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.985754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.985754 (E_RNA) where: Base-Base interactions energy: -216.320 where: short stacking energy: -102.467 Base-Backbone interact. energy: -0.942 local terms energy: -129.723545 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -26.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -250.004483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.004483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.004483 (E_RNA) where: Base-Base interactions energy: -138.311 where: short stacking energy: -96.561 Base-Backbone interact. energy: -0.738 local terms energy: -110.955972 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -10.374 tors. eta vs tors. theta energy: -16.653 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: 11 Temperature: 1.150000 Total energy: -250.479228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.479228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.479228 (E_RNA) where: Base-Base interactions energy: -126.174 where: short stacking energy: -82.369 Base-Backbone interact. energy: 0.293 local terms energy: -124.599055 where: bonds (distance) C4'-P energy: -29.089 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -19.871 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: 3 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -214.743480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.743480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.743480 (E_RNA) where: Base-Base interactions energy: -100.125 where: short stacking energy: -64.632 Base-Backbone interact. energy: 0.330 local terms energy: -114.948720 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -12.552 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: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -141.241909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.241909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.241909 (E_RNA) where: Base-Base interactions energy: -50.345 where: short stacking energy: -32.418 Base-Backbone interact. energy: 2.681 local terms energy: -93.577746 where: bonds (distance) C4'-P energy: -28.489 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -14.097 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -0.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -146.854867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.854867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.854867 (E_RNA) where: Base-Base interactions energy: -67.633 where: short stacking energy: -32.980 Base-Backbone interact. energy: -0.390 local terms energy: -78.831437 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -11.896 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: 10, replica: 5 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -130.415249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.415249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.415249 (E_RNA) where: Base-Base interactions energy: -44.466 where: short stacking energy: -38.458 Base-Backbone interact. energy: -0.308 local terms energy: -85.640906 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -19.289 flat angles P-C4'-P energy: -9.469 tors. eta vs tors. theta energy: -2.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -422.800737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.800737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.800737 (E_RNA) where: Base-Base interactions energy: -277.202 where: short stacking energy: -129.299 Base-Backbone interact. energy: -0.375 local terms energy: -145.224143 where: bonds (distance) C4'-P energy: -31.255 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -39.566 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: 8 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -418.900477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.900477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.900477 (E_RNA) where: Base-Base interactions energy: -261.211 where: short stacking energy: -136.214 Base-Backbone interact. energy: -1.086 local terms energy: -156.603335 where: bonds (distance) C4'-P energy: -33.963 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -43.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -335.951564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.951564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.951564 (E_RNA) where: Base-Base interactions energy: -198.710 where: short stacking energy: -112.558 Base-Backbone interact. energy: 0.048 local terms energy: -137.289651 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -30.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -250.760229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.760229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.760229 (E_RNA) where: Base-Base interactions energy: -135.044 where: short stacking energy: -80.248 Base-Backbone interact. energy: -0.183 local terms energy: -115.533868 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -25.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -238.838447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.838447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.838447 (E_RNA) where: Base-Base interactions energy: -114.291 where: short stacking energy: -68.716 Base-Backbone interact. energy: -0.337 local terms energy: -124.210220 where: bonds (distance) C4'-P energy: -34.007 bonds (distance) P-C4' energy: -33.975 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -11.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -226.356228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.356228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.356228 (E_RNA) where: Base-Base interactions energy: -142.051 where: short stacking energy: -94.388 Base-Backbone interact. energy: 3.732 local terms energy: -88.037877 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -5.362 tors. eta vs tors. theta energy: -16.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -166.586497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.586497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.586497 (E_RNA) where: Base-Base interactions energy: -58.440 where: short stacking energy: -58.159 Base-Backbone interact. energy: -0.239 local terms energy: -107.906725 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -12.814 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: 3 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -173.727417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.727417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.727417 (E_RNA) where: Base-Base interactions energy: -75.601 where: short stacking energy: -53.490 Base-Backbone interact. energy: 1.745 local terms energy: -99.871643 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -10.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -153.539238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.539238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.539238 (E_RNA) where: Base-Base interactions energy: -67.321 where: short stacking energy: -57.038 Base-Backbone interact. energy: -0.463 local terms energy: -85.754843 where: bonds (distance) C4'-P energy: -14.528 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -3.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -146.287226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.287226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.287226 (E_RNA) where: Base-Base interactions energy: -70.694 where: short stacking energy: -37.080 Base-Backbone interact. energy: 1.415 local terms energy: -77.008872 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -19.501 flat angles P-C4'-P energy: -7.680 tors. eta vs tors. theta energy: 0.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -420.898410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.898410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.898410 (E_RNA) where: Base-Base interactions energy: -274.512 where: short stacking energy: -131.631 Base-Backbone interact. energy: -0.423 local terms energy: -145.963053 where: bonds (distance) C4'-P energy: -31.673 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -37.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -402.356770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.356770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.356770 (E_RNA) where: Base-Base interactions energy: -257.585 where: short stacking energy: -128.048 Base-Backbone interact. energy: -0.156 local terms energy: -144.615468 where: bonds (distance) C4'-P energy: -32.979 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -34.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -326.078781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.078781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.078781 (E_RNA) where: Base-Base interactions energy: -193.549 where: short stacking energy: -112.355 Base-Backbone interact. energy: 0.219 local terms energy: -132.749057 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -24.400 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: 4, replica: 2 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -261.929805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.929805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.929805 (E_RNA) where: Base-Base interactions energy: -147.854 where: short stacking energy: -69.409 Base-Backbone interact. energy: -1.313 local terms energy: -112.762976 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -33.466 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -12.453 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: 9 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -248.941486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.941486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.941486 (E_RNA) where: Base-Base interactions energy: -134.199 where: short stacking energy: -64.272 Base-Backbone interact. energy: -0.332 local terms energy: -114.410731 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -33.493 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -6.070 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: 6, replica: 6 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -216.788691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.788691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.788691 (E_RNA) where: Base-Base interactions energy: -100.987 where: short stacking energy: -69.465 Base-Backbone interact. energy: -0.403 local terms energy: -115.398711 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -17.775 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: 7 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -186.238350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.238350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.238350 (E_RNA) where: Base-Base interactions energy: -80.629 where: short stacking energy: -52.944 Base-Backbone interact. energy: -0.141 local terms energy: -105.467794 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -24.189 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: 3 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -165.282888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.282888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.282888 (E_RNA) where: Base-Base interactions energy: -73.950 where: short stacking energy: -53.540 Base-Backbone interact. energy: 0.863 local terms energy: -92.195045 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -3.532 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: 9, replica: 5 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -151.596197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.596197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.596197 (E_RNA) where: Base-Base interactions energy: -60.500 where: short stacking energy: -48.197 Base-Backbone interact. energy: -0.300 local terms energy: -90.796181 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -2.613 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: 10, replica: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -136.459495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.459495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.459495 (E_RNA) where: Base-Base interactions energy: -53.099 where: short stacking energy: -49.526 Base-Backbone interact. energy: -0.145 local terms energy: -83.215842 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -12.342 tors. eta vs tors. theta energy: -4.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -404.814033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.814033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.814033 (E_RNA) where: Base-Base interactions energy: -261.669 where: short stacking energy: -132.434 Base-Backbone interact. energy: -0.105 local terms energy: -143.040150 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -35.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -413.062354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.062354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.062354 (E_RNA) where: Base-Base interactions energy: -262.291 where: short stacking energy: -133.188 Base-Backbone interact. energy: -0.332 local terms energy: -150.439281 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -31.703 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -41.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -283.515613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.515613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.515613 (E_RNA) where: Base-Base interactions energy: -166.606 where: short stacking energy: -81.862 Base-Backbone interact. energy: 1.251 local terms energy: -118.160527 where: bonds (distance) C4'-P energy: -33.419 bonds (distance) P-C4' energy: -32.876 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -11.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -316.710707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.710707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.710707 (E_RNA) where: Base-Base interactions energy: -196.309 where: short stacking energy: -93.921 Base-Backbone interact. energy: 2.154 local terms energy: -122.556183 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -32.574 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -19.435 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: 9 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -262.068367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.068367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.068367 (E_RNA) where: Base-Base interactions energy: -144.387 where: short stacking energy: -82.499 Base-Backbone interact. energy: -0.644 local terms energy: -117.037124 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -19.289 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: 6, replica: 6 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -215.064866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.064866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.064866 (E_RNA) where: Base-Base interactions energy: -109.919 where: short stacking energy: -72.100 Base-Backbone interact. energy: -0.524 local terms energy: -104.622561 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -13.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -225.661251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.661251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.661251 (E_RNA) where: Base-Base interactions energy: -122.135 where: short stacking energy: -77.356 Base-Backbone interact. energy: -0.235 local terms energy: -103.291154 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -17.912 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -11.175 tors. eta vs tors. theta energy: -16.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -145.064659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.064659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.064659 (E_RNA) where: Base-Base interactions energy: -54.952 where: short stacking energy: -39.009 Base-Backbone interact. energy: -0.834 local terms energy: -89.278847 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -7.819 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: 10 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -142.792867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.792867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.792867 (E_RNA) where: Base-Base interactions energy: -59.740 where: short stacking energy: -50.158 Base-Backbone interact. energy: -0.310 local terms energy: -82.743379 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -19.363 flat angles P-C4'-P energy: -7.401 tors. eta vs tors. theta energy: -6.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -142.937024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.937024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.937024 (E_RNA) where: Base-Base interactions energy: -44.713 where: short stacking energy: -44.713 Base-Backbone interact. energy: -0.212 local terms energy: -98.012715 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: -2.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -422.234098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.234098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.234098 (E_RNA) where: Base-Base interactions energy: -268.411 where: short stacking energy: -136.858 Base-Backbone interact. energy: -0.125 local terms energy: -153.698011 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -38.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -397.840787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.840787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.840787 (E_RNA) where: Base-Base interactions energy: -266.143 where: short stacking energy: -118.267 Base-Backbone interact. energy: -1.709 local terms energy: -129.989271 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -32.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -290.688693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.688693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.688693 (E_RNA) where: Base-Base interactions energy: -171.551 where: short stacking energy: -82.911 Base-Backbone interact. energy: -0.565 local terms energy: -118.572825 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -16.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -307.503156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.503156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.503156 (E_RNA) where: Base-Base interactions energy: -182.569 where: short stacking energy: -97.345 Base-Backbone interact. energy: -0.939 local terms energy: -123.994674 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -22.160 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: 9 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -248.382684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.382684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.382684 (E_RNA) where: Base-Base interactions energy: -123.867 where: short stacking energy: -80.144 Base-Backbone interact. energy: -0.506 local terms energy: -124.009414 where: bonds (distance) C4'-P energy: -31.607 bonds (distance) P-C4' energy: -31.859 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -17.600 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: 6 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -204.817011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.817011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.817011 (E_RNA) where: Base-Base interactions energy: -107.654 where: short stacking energy: -68.390 Base-Backbone interact. energy: -0.229 local terms energy: -96.934308 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -13.654 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: 7, replica: 7 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -216.371948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.371948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.371948 (E_RNA) where: Base-Base interactions energy: -111.799 where: short stacking energy: -66.519 Base-Backbone interact. energy: -0.137 local terms energy: -104.436523 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -15.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -143.082888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.082888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.082888 (E_RNA) where: Base-Base interactions energy: -50.104 where: short stacking energy: -46.732 Base-Backbone interact. energy: -0.711 local terms energy: -92.267792 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -17.817 flat angles C4'-P-C4' energy: -16.217 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -5.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -142.262822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.262822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.262822 (E_RNA) where: Base-Base interactions energy: -55.696 where: short stacking energy: -42.597 Base-Backbone interact. energy: -0.327 local terms energy: -86.239271 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -13.834 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: 10, replica: 5 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -146.512010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.512010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.512010 (E_RNA) where: Base-Base interactions energy: -55.015 where: short stacking energy: -37.625 Base-Backbone interact. energy: -0.522 local terms energy: -90.975374 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -0.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -421.148448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.148448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.148448 (E_RNA) where: Base-Base interactions energy: -264.672 where: short stacking energy: -140.703 Base-Backbone interact. energy: 0.213 local terms energy: -156.689121 where: bonds (distance) C4'-P energy: -33.454 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -40.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -396.339389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.339389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.339389 (E_RNA) where: Base-Base interactions energy: -246.704 where: short stacking energy: -110.697 Base-Backbone interact. energy: 2.730 local terms energy: -152.365630 where: bonds (distance) C4'-P energy: -34.546 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -35.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -323.482166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.482166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.482166 (E_RNA) where: Base-Base interactions energy: -192.007 where: short stacking energy: -82.757 Base-Backbone interact. energy: 0.487 local terms energy: -131.961973 where: bonds (distance) C4'-P energy: -34.012 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -20.225 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: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -273.472970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.472970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.472970 (E_RNA) where: Base-Base interactions energy: -147.071 where: short stacking energy: -81.938 Base-Backbone interact. energy: -0.330 local terms energy: -126.072065 where: bonds (distance) C4'-P energy: -30.716 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -20.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -281.663247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.663247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.663247 (E_RNA) where: Base-Base interactions energy: -169.308 where: short stacking energy: -87.958 Base-Backbone interact. energy: 0.089 local terms energy: -112.444516 where: bonds (distance) C4'-P energy: -34.385 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -20.489 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: 6, replica: 6 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -203.162953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.162953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.162953 (E_RNA) where: Base-Base interactions energy: -93.053 where: short stacking energy: -67.211 Base-Backbone interact. energy: -0.254 local terms energy: -109.855540 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -8.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -203.528499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.528499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.528499 (E_RNA) where: Base-Base interactions energy: -99.538 where: short stacking energy: -67.729 Base-Backbone interact. energy: -0.730 local terms energy: -103.259894 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -20.856 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -10.139 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: 8, replica: 3 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -155.768860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.768860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.768860 (E_RNA) where: Base-Base interactions energy: -62.338 where: short stacking energy: -36.148 Base-Backbone interact. energy: -0.560 local terms energy: -92.870896 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -12.996 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: 9, replica: 5 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -159.657354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.657354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.657354 (E_RNA) where: Base-Base interactions energy: -76.010 where: short stacking energy: -56.028 Base-Backbone interact. energy: 1.110 local terms energy: -84.757195 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -2.335 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: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -127.714609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.714609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.714609 (E_RNA) where: Base-Base interactions energy: -43.302 where: short stacking energy: -43.016 Base-Backbone interact. energy: 0.239 local terms energy: -84.651689 where: bonds (distance) C4'-P energy: -33.233 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -7.542 tors. eta vs tors. theta energy: 1.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -426.786156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.786156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.786156 (E_RNA) where: Base-Base interactions energy: -271.049 where: short stacking energy: -136.217 Base-Backbone interact. energy: -0.415 local terms energy: -155.321612 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -35.525 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -38.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -390.537868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.537868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.537868 (E_RNA) where: Base-Base interactions energy: -236.517 where: short stacking energy: -113.063 Base-Backbone interact. energy: -1.408 local terms energy: -152.612388 where: bonds (distance) C4'-P energy: -32.433 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -35.860 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -30.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -360.167171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.167171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.167171 (E_RNA) where: Base-Base interactions energy: -235.435 where: short stacking energy: -97.141 Base-Backbone interact. energy: 2.152 local terms energy: -126.884686 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -33.131 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -19.922 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: 17 Temperature: 1.050000 Total energy: -323.113110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.113110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.113110 (E_RNA) where: Base-Base interactions energy: -199.943 where: short stacking energy: -107.131 Base-Backbone interact. energy: -0.897 local terms energy: -122.272679 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -26.722 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: 5, replica: 2 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -299.875071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.875071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.875071 (E_RNA) where: Base-Base interactions energy: -174.268 where: short stacking energy: -90.186 Base-Backbone interact. energy: 1.590 local terms energy: -127.196479 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -33.737 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -14.565 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: 7 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -223.908439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.908439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.908439 (E_RNA) where: Base-Base interactions energy: -124.332 where: short stacking energy: -69.115 Base-Backbone interact. energy: -1.696 local terms energy: -97.880304 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -12.748 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: 7, replica: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -196.753449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.753449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.753449 (E_RNA) where: Base-Base interactions energy: -91.644 where: short stacking energy: -64.925 Base-Backbone interact. energy: 0.069 local terms energy: -105.178337 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -10.321 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: 5 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -165.190396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.190396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.190396 (E_RNA) where: Base-Base interactions energy: -80.305 where: short stacking energy: -50.518 Base-Backbone interact. energy: -0.294 local terms energy: -84.591216 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -9.968 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: 3 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -148.902735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.902735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.902735 (E_RNA) where: Base-Base interactions energy: -50.450 where: short stacking energy: -35.714 Base-Backbone interact. energy: -0.707 local terms energy: -97.745774 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -3.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -133.997055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.997055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.997055 (E_RNA) where: Base-Base interactions energy: -42.085 where: short stacking energy: -40.716 Base-Backbone interact. energy: -0.095 local terms energy: -91.816660 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -2.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -420.759701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.759701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.759701 (E_RNA) where: Base-Base interactions energy: -270.461 where: short stacking energy: -139.558 Base-Backbone interact. energy: -0.068 local terms energy: -150.231450 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -40.269 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: 18 Temperature: 0.950000 Total energy: -400.402831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.402831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.402831 (E_RNA) where: Base-Base interactions energy: -262.730 where: short stacking energy: -124.025 Base-Backbone interact. energy: -0.692 local terms energy: -136.981038 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -38.150 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: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -367.823664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.823664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.823664 (E_RNA) where: Base-Base interactions energy: -249.143 where: short stacking energy: -98.689 Base-Backbone interact. energy: -0.837 local terms energy: -117.843890 where: bonds (distance) C4'-P energy: -31.145 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -21.691 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -19.093 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: 18 Temperature: 1.050000 Total energy: -323.217132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.217132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.217132 (E_RNA) where: Base-Base interactions energy: -192.152 where: short stacking energy: -108.620 Base-Backbone interact. energy: -0.491 local terms energy: -130.574369 where: bonds (distance) C4'-P energy: -30.907 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -27.519 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: 2 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -347.825293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.825293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.825293 (E_RNA) where: Base-Base interactions energy: -222.723 where: short stacking energy: -105.613 Base-Backbone interact. energy: -0.235 local terms energy: -124.867053 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -32.764 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: 7 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -218.092093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.092093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.092093 (E_RNA) where: Base-Base interactions energy: -122.811 where: short stacking energy: -58.614 Base-Backbone interact. energy: 2.828 local terms energy: -98.109509 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -4.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -195.539118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.539118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.539118 (E_RNA) where: Base-Base interactions energy: -99.041 where: short stacking energy: -76.209 Base-Backbone interact. energy: -0.154 local terms energy: -96.344910 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -7.719 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: 8, replica: 5 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -153.687180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.687180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.687180 (E_RNA) where: Base-Base interactions energy: -67.006 where: short stacking energy: -41.106 Base-Backbone interact. energy: 1.398 local terms energy: -88.078597 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -15.448 flat angles P-C4'-P energy: -20.533 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: 9, replica: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -141.438923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.438923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.438923 (E_RNA) where: Base-Base interactions energy: -42.701 where: short stacking energy: -42.701 Base-Backbone interact. energy: -0.230 local terms energy: -98.507540 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -21.021 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -7.719 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: 3 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -121.755770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.755770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.755770 (E_RNA) where: Base-Base interactions energy: -31.140 where: short stacking energy: -26.429 Base-Backbone interact. energy: -0.508 local terms energy: -90.107374 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -11.221 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: 1, replica: 8 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -413.534548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.534548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.534548 (E_RNA) where: Base-Base interactions energy: -266.460 where: short stacking energy: -134.486 Base-Backbone interact. energy: -0.008 local terms energy: -147.066255 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -32.090 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -36.166 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: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -396.333251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.333251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.333251 (E_RNA) where: Base-Base interactions energy: -248.996 where: short stacking energy: -124.635 Base-Backbone interact. energy: -0.641 local terms energy: -146.695464 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -35.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -342.071814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.071814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.071814 (E_RNA) where: Base-Base interactions energy: -214.459 where: short stacking energy: -90.443 Base-Backbone interact. energy: -0.876 local terms energy: -126.736683 where: bonds (distance) C4'-P energy: -30.749 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -16.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -354.425387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.425387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.425387 (E_RNA) where: Base-Base interactions energy: -216.213 where: short stacking energy: -99.138 Base-Backbone interact. energy: -0.570 local terms energy: -137.642227 where: bonds (distance) C4'-P energy: -30.617 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -29.533 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: 5, replica: 9 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -338.023305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.023305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.023305 (E_RNA) where: Base-Base interactions energy: -197.033 where: short stacking energy: -114.715 Base-Backbone interact. energy: -0.118 local terms energy: -140.872050 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -31.049 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: 6, replica: 6 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -201.145683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.145683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.145683 (E_RNA) where: Base-Base interactions energy: -80.492 where: short stacking energy: -77.872 Base-Backbone interact. energy: -0.151 local terms energy: -120.502496 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -15.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -217.702195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.702195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.702195 (E_RNA) where: Base-Base interactions energy: -105.565 where: short stacking energy: -59.051 Base-Backbone interact. energy: 0.233 local terms energy: -112.370223 where: bonds (distance) C4'-P energy: -28.414 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -9.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -155.893011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.893011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.893011 (E_RNA) where: Base-Base interactions energy: -63.555 where: short stacking energy: -53.795 Base-Backbone interact. energy: -0.691 local terms energy: -91.647221 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: -1.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -149.445055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.445055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.445055 (E_RNA) where: Base-Base interactions energy: -65.752 where: short stacking energy: -43.552 Base-Backbone interact. energy: -1.355 local terms energy: -82.338283 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -19.230 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: 1.463 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: 10, replica: 3 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -150.666118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.666118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.666118 (E_RNA) where: Base-Base interactions energy: -57.058 where: short stacking energy: -31.628 Base-Backbone interact. energy: -0.755 local terms energy: -92.853041 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: 0.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -427.591030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.591030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.591030 (E_RNA) where: Base-Base interactions energy: -275.745 where: short stacking energy: -129.712 Base-Backbone interact. energy: -0.942 local terms energy: -150.903270 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -41.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -409.227448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.227448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.227448 (E_RNA) where: Base-Base interactions energy: -263.535 where: short stacking energy: -129.757 Base-Backbone interact. energy: -0.064 local terms energy: -145.628523 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -36.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -384.041503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.041503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.041503 (E_RNA) where: Base-Base interactions energy: -240.137 where: short stacking energy: -115.563 Base-Backbone interact. energy: -0.251 local terms energy: -143.654067 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -33.020 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -36.991 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: 4, replica: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -339.512714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.512714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.512714 (E_RNA) where: Base-Base interactions energy: -224.547 where: short stacking energy: -99.158 Base-Backbone interact. energy: -0.419 local terms energy: -114.546977 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: -20.805 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: 5, replica: 9 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -358.022876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.022876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.022876 (E_RNA) where: Base-Base interactions energy: -208.153 where: short stacking energy: -112.068 Base-Backbone interact. energy: 0.298 local terms energy: -150.167531 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -35.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -198.085424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.085424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.085424 (E_RNA) where: Base-Base interactions energy: -84.462 where: short stacking energy: -82.571 Base-Backbone interact. energy: -0.198 local terms energy: -113.425655 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -20.411 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: 7, replica: 10 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -215.752294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.752294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.752294 (E_RNA) where: Base-Base interactions energy: -115.012 where: short stacking energy: -73.491 Base-Backbone interact. energy: -0.808 local terms energy: -99.933000 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -23.899 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -11.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -172.657718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.657718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.657718 (E_RNA) where: Base-Base interactions energy: -72.323 where: short stacking energy: -51.173 Base-Backbone interact. energy: -0.392 local terms energy: -99.942714 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -6.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -144.456702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.456702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.456702 (E_RNA) where: Base-Base interactions energy: -44.582 where: short stacking energy: -31.629 Base-Backbone interact. energy: -0.622 local terms energy: -99.252891 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -21.598 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: 10, replica: 5 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -141.805982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.805982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.805982 (E_RNA) where: Base-Base interactions energy: -58.149 where: short stacking energy: -43.925 Base-Backbone interact. energy: -0.544 local terms energy: -83.112995 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -20.032 flat angles P-C4'-P energy: -14.117 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: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -420.539118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.539118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.539118 (E_RNA) where: Base-Base interactions energy: -268.951 where: short stacking energy: -134.472 Base-Backbone interact. energy: -0.644 local terms energy: -150.944212 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -38.796 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: 8 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -416.818000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.818000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.818000 (E_RNA) where: Base-Base interactions energy: -265.095 where: short stacking energy: -139.923 Base-Backbone interact. energy: -0.129 local terms energy: -151.594354 where: bonds (distance) C4'-P energy: -30.637 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -41.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -395.084945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.084945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.084945 (E_RNA) where: Base-Base interactions energy: -262.104 where: short stacking energy: -127.736 Base-Backbone interact. energy: -0.914 local terms energy: -132.067064 where: bonds (distance) C4'-P energy: -33.879 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -31.324 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: 4, replica: 9 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -356.094397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.094397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.094397 (E_RNA) where: Base-Base interactions energy: -225.422 where: short stacking energy: -114.017 Base-Backbone interact. energy: -0.359 local terms energy: -130.313409 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -29.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -327.209273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.209273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.209273 (E_RNA) where: Base-Base interactions energy: -207.340 where: short stacking energy: -82.460 Base-Backbone interact. energy: -0.974 local terms energy: -118.895432 where: bonds (distance) C4'-P energy: -29.884 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -13.070 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: 6, replica: 10 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -239.910629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.910629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.910629 (E_RNA) where: Base-Base interactions energy: -141.386 where: short stacking energy: -76.101 Base-Backbone interact. energy: -1.261 local terms energy: -97.263953 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -20.234 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -14.232 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: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -192.894329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.894329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.894329 (E_RNA) where: Base-Base interactions energy: -99.087 where: short stacking energy: -64.149 Base-Backbone interact. energy: -0.423 local terms energy: -93.383672 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -20.788 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -8.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -159.993029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.993029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.993029 (E_RNA) where: Base-Base interactions energy: -60.305 where: short stacking energy: -33.102 Base-Backbone interact. energy: -0.429 local terms energy: -99.259026 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -20.125 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -7.096 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: 9, replica: 3 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -154.409031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.409031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.409031 (E_RNA) where: Base-Base interactions energy: -74.988 where: short stacking energy: -49.114 Base-Backbone interact. energy: 1.019 local terms energy: -80.440008 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -16.438 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -0.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -137.677195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.677195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.677195 (E_RNA) where: Base-Base interactions energy: -61.141 where: short stacking energy: -43.547 Base-Backbone interact. energy: -0.861 local terms energy: -75.675985 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -16.975 flat angles P-C4'-P energy: -7.380 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: 1, replica: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -420.716194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.716194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.716194 (E_RNA) where: Base-Base interactions energy: -267.272 where: short stacking energy: -118.012 Base-Backbone interact. energy: -0.474 local terms energy: -152.970143 where: bonds (distance) C4'-P energy: -31.006 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -38.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -423.443979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.443979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.443979 (E_RNA) where: Base-Base interactions energy: -269.744 where: short stacking energy: -137.174 Base-Backbone interact. energy: -0.779 local terms energy: -152.921346 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -38.260 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: 3, replica: 2 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -390.591542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.591542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.591542 (E_RNA) where: Base-Base interactions energy: -249.342 where: short stacking energy: -111.804 Base-Backbone interact. energy: 1.923 local terms energy: -143.172188 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -34.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -358.187380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.187380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.187380 (E_RNA) where: Base-Base interactions energy: -215.286 where: short stacking energy: -106.017 Base-Backbone interact. energy: -0.789 local terms energy: -142.111908 where: bonds (distance) C4'-P energy: -33.259 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -28.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -330.516165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.516165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.516165 (E_RNA) where: Base-Base interactions energy: -211.088 where: short stacking energy: -91.290 Base-Backbone interact. energy: -1.000 local terms energy: -118.428918 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -23.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -239.214937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.214937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.214937 (E_RNA) where: Base-Base interactions energy: -136.851 where: short stacking energy: -67.579 Base-Backbone interact. energy: -0.628 local terms energy: -101.735377 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -13.496 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: 7, replica: 6 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -192.639848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.639848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.639848 (E_RNA) where: Base-Base interactions energy: -101.180 where: short stacking energy: -55.903 Base-Backbone interact. energy: -0.299 local terms energy: -91.160501 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -15.521 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -6.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -158.782665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.782665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.782665 (E_RNA) where: Base-Base interactions energy: -66.591 where: short stacking energy: -64.305 Base-Backbone interact. energy: 0.142 local terms energy: -92.333130 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -0.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -170.050743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.050743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.050743 (E_RNA) where: Base-Base interactions energy: -76.739 where: short stacking energy: -45.769 Base-Backbone interact. energy: 0.017 local terms energy: -93.329270 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -0.617 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: 3 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -139.989516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.989516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.989516 (E_RNA) where: Base-Base interactions energy: -46.326 where: short stacking energy: -43.419 Base-Backbone interact. energy: -0.149 local terms energy: -93.514718 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -15.792 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: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -422.831477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.831477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.831477 (E_RNA) where: Base-Base interactions energy: -275.693 where: short stacking energy: -137.450 Base-Backbone interact. energy: -1.020 local terms energy: -146.118777 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -42.037 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: 8 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -405.479883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.479883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.479883 (E_RNA) where: Base-Base interactions energy: -262.743 where: short stacking energy: -117.288 Base-Backbone interact. energy: -0.266 local terms energy: -142.470528 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -30.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -392.382940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.382940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.382940 (E_RNA) where: Base-Base interactions energy: -253.141 where: short stacking energy: -115.105 Base-Backbone interact. energy: 0.318 local terms energy: -139.559860 where: bonds (distance) C4'-P energy: -32.484 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -32.429 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: 9 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -357.852155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.852155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.852155 (E_RNA) where: Base-Base interactions energy: -218.835 where: short stacking energy: -118.189 Base-Backbone interact. energy: -0.556 local terms energy: -138.461470 where: bonds (distance) C4'-P energy: -29.892 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -31.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -326.487491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.487491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.487491 (E_RNA) where: Base-Base interactions energy: -203.945 where: short stacking energy: -88.680 Base-Backbone interact. energy: -0.407 local terms energy: -122.135683 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -21.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -267.274719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.274719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.274719 (E_RNA) where: Base-Base interactions energy: -155.282 where: short stacking energy: -79.171 Base-Backbone interact. energy: -0.487 local terms energy: -111.505747 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -13.957 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: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -166.717609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.717609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.717609 (E_RNA) where: Base-Base interactions energy: -65.240 where: short stacking energy: -57.868 Base-Backbone interact. energy: -0.434 local terms energy: -101.043607 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -18.386 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -9.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -170.567077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.567077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.567077 (E_RNA) where: Base-Base interactions energy: -83.097 where: short stacking energy: -55.374 Base-Backbone interact. energy: -0.586 local terms energy: -86.884315 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -20.194 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: 3.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -157.453829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.453829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.453829 (E_RNA) where: Base-Base interactions energy: -53.295 where: short stacking energy: -53.295 Base-Backbone interact. energy: -0.125 local terms energy: -104.033094 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -9.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -130.142147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.142147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.142147 (E_RNA) where: Base-Base interactions energy: -48.754 where: short stacking energy: -43.859 Base-Backbone interact. energy: 2.616 local terms energy: -84.004962 where: bonds (distance) C4'-P energy: -13.660 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -9.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -429.413815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.413815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.413815 (E_RNA) where: Base-Base interactions energy: -273.597 where: short stacking energy: -128.588 Base-Backbone interact. energy: -1.865 local terms energy: -153.952500 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -42.006 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: 2, replica: 8 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -399.461004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.461004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.461004 (E_RNA) where: Base-Base interactions energy: -251.373 where: short stacking energy: -129.317 Base-Backbone interact. energy: -0.629 local terms energy: -147.459576 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -40.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -390.101307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.101307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.101307 (E_RNA) where: Base-Base interactions energy: -242.376 where: short stacking energy: -113.311 Base-Backbone interact. energy: -0.407 local terms energy: -147.318782 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -30.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -410.331314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.331314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.331314 (E_RNA) where: Base-Base interactions energy: -249.805 where: short stacking energy: -135.203 Base-Backbone interact. energy: -0.075 local terms energy: -160.451753 where: bonds (distance) C4'-P energy: -30.339 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -46.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -334.632821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.632821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.632821 (E_RNA) where: Base-Base interactions energy: -219.850 where: short stacking energy: -76.706 Base-Backbone interact. energy: -0.606 local terms energy: -114.176820 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -16.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -265.524989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.524989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.524989 (E_RNA) where: Base-Base interactions energy: -162.319 where: short stacking energy: -76.323 Base-Backbone interact. energy: 0.382 local terms energy: -103.587882 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -12.555 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: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -180.566797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.566797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.566797 (E_RNA) where: Base-Base interactions energy: -86.105 where: short stacking energy: -64.399 Base-Backbone interact. energy: 0.312 local terms energy: -94.774034 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -22.729 flat angles P-C4'-P energy: -8.940 tors. eta vs tors. theta energy: -13.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -146.501499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.501499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.501499 (E_RNA) where: Base-Base interactions energy: -45.900 where: short stacking energy: -45.900 Base-Backbone interact. energy: -1.436 local terms energy: -99.165045 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -14.191 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: 9, replica: 7 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -146.068780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.068780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.068780 (E_RNA) where: Base-Base interactions energy: -48.270 where: short stacking energy: -48.270 Base-Backbone interact. energy: -0.329 local terms energy: -97.469792 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -16.944 flat angles P-C4'-P energy: -18.727 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: 10, replica: 3 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -168.266556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.266556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.266556 (E_RNA) where: Base-Base interactions energy: -84.696 where: short stacking energy: -41.542 Base-Backbone interact. energy: 0.864 local terms energy: -84.434517 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: 2.805 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: 4 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -426.870132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.870132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.870132 (E_RNA) where: Base-Base interactions energy: -279.117 where: short stacking energy: -143.221 Base-Backbone interact. energy: -0.244 local terms energy: -147.509078 where: bonds (distance) C4'-P energy: -30.944 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -38.212 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: 2, replica: 2 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -384.785420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.785420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.785420 (E_RNA) where: Base-Base interactions energy: -255.578 where: short stacking energy: -117.093 Base-Backbone interact. energy: -1.331 local terms energy: -127.876414 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -26.937 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: 8 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -390.854047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.854047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.854047 (E_RNA) where: Base-Base interactions energy: -255.384 where: short stacking energy: -124.248 Base-Backbone interact. energy: -0.748 local terms energy: -134.722557 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -31.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -402.577885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.577885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.577885 (E_RNA) where: Base-Base interactions energy: -250.796 where: short stacking energy: -131.934 Base-Backbone interact. energy: -0.041 local terms energy: -151.740915 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -35.420 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -42.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -336.002686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.002686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.002686 (E_RNA) where: Base-Base interactions energy: -210.019 where: short stacking energy: -91.828 Base-Backbone interact. energy: -0.571 local terms energy: -125.412106 where: bonds (distance) C4'-P energy: -33.598 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -18.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -290.282889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.282889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.282889 (E_RNA) where: Base-Base interactions energy: -178.583 where: short stacking energy: -84.434 Base-Backbone interact. energy: 2.047 local terms energy: -113.747701 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -19.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -167.944266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.944266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.944266 (E_RNA) where: Base-Base interactions energy: -60.769 where: short stacking energy: -55.583 Base-Backbone interact. energy: -0.438 local terms energy: -106.737861 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -2.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -149.263669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.263669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.263669 (E_RNA) where: Base-Base interactions energy: -67.410 where: short stacking energy: -38.936 Base-Backbone interact. energy: 2.206 local terms energy: -84.060291 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -22.149 flat angles P-C4'-P energy: -7.772 tors. eta vs tors. theta energy: 1.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -149.587012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.587012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.587012 (E_RNA) where: Base-Base interactions energy: -51.013 where: short stacking energy: -48.454 Base-Backbone interact. energy: -0.455 local terms energy: -98.118478 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -2.967 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: 3 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -141.236511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.236511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.236511 (E_RNA) where: Base-Base interactions energy: -54.751 where: short stacking energy: -31.586 Base-Backbone interact. energy: -0.621 local terms energy: -85.863826 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: 5.869 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: 1, replica: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -428.598385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.598385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.598385 (E_RNA) where: Base-Base interactions energy: -275.768 where: short stacking energy: -119.544 Base-Backbone interact. energy: 0.608 local terms energy: -153.438438 where: bonds (distance) C4'-P energy: -30.670 bonds (distance) P-C4' energy: -31.696 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -37.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -415.249678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.249678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.249678 (E_RNA) where: Base-Base interactions energy: -270.393 where: short stacking energy: -122.007 Base-Backbone interact. energy: -0.713 local terms energy: -144.143532 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -40.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -415.207759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.207759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.207759 (E_RNA) where: Base-Base interactions energy: -259.300 where: short stacking energy: -139.270 Base-Backbone interact. energy: -0.002 local terms energy: -155.905506 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -46.101 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: 8 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -384.432523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.432523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.432523 (E_RNA) where: Base-Base interactions energy: -235.645 where: short stacking energy: -113.324 Base-Backbone interact. energy: -0.076 local terms energy: -148.712007 where: bonds (distance) C4'-P energy: -30.062 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -38.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -332.162019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.162019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.162019 (E_RNA) where: Base-Base interactions energy: -208.976 where: short stacking energy: -89.446 Base-Backbone interact. energy: -2.534 local terms energy: -120.651534 where: bonds (distance) C4'-P energy: -29.917 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -23.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -269.729031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.729031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.729031 (E_RNA) where: Base-Base interactions energy: -160.381 where: short stacking energy: -73.737 Base-Backbone interact. energy: -0.672 local terms energy: -108.675888 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -8.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -186.066839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.066839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.066839 (E_RNA) where: Base-Base interactions energy: -86.857 where: short stacking energy: -64.595 Base-Backbone interact. energy: -0.017 local terms energy: -99.192600 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -4.727 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: 26 Temperature: 1.250000 Total energy: -172.284800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.284800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.284800 (E_RNA) where: Base-Base interactions energy: -74.371 where: short stacking energy: -55.768 Base-Backbone interact. energy: 0.934 local terms energy: -98.847503 where: bonds (distance) C4'-P energy: -31.278 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -20.362 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -9.514 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: 5 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -140.137001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.137001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.137001 (E_RNA) where: Base-Base interactions energy: -53.029 where: short stacking energy: -46.123 Base-Backbone interact. energy: -0.420 local terms energy: -86.688570 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -6.157 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: 3 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -143.211337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.211337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.211337 (E_RNA) where: Base-Base interactions energy: -53.030 where: short stacking energy: -41.627 Base-Backbone interact. energy: -0.977 local terms energy: -89.204156 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -33.752 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -8.930 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: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -450.055785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.055785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.055785 (E_RNA) where: Base-Base interactions energy: -301.509 where: short stacking energy: -128.376 Base-Backbone interact. energy: -0.179 local terms energy: -148.367679 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -38.483 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: 9 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -458.275870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.275870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.275870 (E_RNA) where: Base-Base interactions energy: -296.872 where: short stacking energy: -156.784 Base-Backbone interact. energy: -0.771 local terms energy: -160.632886 where: bonds (distance) C4'-P energy: -31.556 bonds (distance) P-C4' energy: -36.079 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -45.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -385.024719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.024719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.024719 (E_RNA) where: Base-Base interactions energy: -236.880 where: short stacking energy: -131.386 Base-Backbone interact. energy: 0.782 local terms energy: -148.927004 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -40.925 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: 4, replica: 8 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -369.684845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.684845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.684845 (E_RNA) where: Base-Base interactions energy: -231.850 where: short stacking energy: -109.189 Base-Backbone interact. energy: -0.041 local terms energy: -137.793853 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -32.985 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -27.350 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: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -330.322100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.322100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.322100 (E_RNA) where: Base-Base interactions energy: -214.250 where: short stacking energy: -98.045 Base-Backbone interact. energy: -3.717 local terms energy: -112.354612 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -27.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -245.141067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.141067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.141067 (E_RNA) where: Base-Base interactions energy: -142.170 where: short stacking energy: -67.051 Base-Backbone interact. energy: 0.918 local terms energy: -103.888929 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -9.954 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: 10 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -251.207906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.207906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.207906 (E_RNA) where: Base-Base interactions energy: -137.820 where: short stacking energy: -71.403 Base-Backbone interact. energy: 1.969 local terms energy: -115.356679 where: bonds (distance) C4'-P energy: -30.770 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -19.642 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: 8, replica: 5 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -150.782207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.782207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.782207 (E_RNA) where: Base-Base interactions energy: -63.619 where: short stacking energy: -50.598 Base-Backbone interact. energy: -0.613 local terms energy: -86.550399 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -16.929 flat angles P-C4'-P energy: -14.324 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: 9, replica: 6 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -149.513015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.513015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.513015 (E_RNA) where: Base-Base interactions energy: -68.900 where: short stacking energy: -47.557 Base-Backbone interact. energy: 0.550 local terms energy: -81.163779 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -21.652 flat angles P-C4'-P energy: -17.096 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: 10, replica: 3 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -144.124637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.124637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.124637 (E_RNA) where: Base-Base interactions energy: -51.964 where: short stacking energy: -49.068 Base-Backbone interact. energy: 0.611 local terms energy: -92.772545 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -8.532 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: 9 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -453.471252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.471252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.471252 (E_RNA) where: Base-Base interactions energy: -296.494 where: short stacking energy: -154.171 Base-Backbone interact. energy: -0.284 local terms energy: -156.693110 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -45.703 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: 2, replica: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -432.535846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.535846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.535846 (E_RNA) where: Base-Base interactions energy: -291.080 where: short stacking energy: -120.755 Base-Backbone interact. energy: -0.850 local terms energy: -140.605900 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -36.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -358.811709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.811709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.811709 (E_RNA) where: Base-Base interactions energy: -212.538 where: short stacking energy: -123.544 Base-Backbone interact. energy: -0.014 local terms energy: -146.259909 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -35.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -363.796178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.796178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.796178 (E_RNA) where: Base-Base interactions energy: -220.277 where: short stacking energy: -121.677 Base-Backbone interact. energy: -0.536 local terms energy: -142.982863 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -38.753 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: 1 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -334.957076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.957076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.957076 (E_RNA) where: Base-Base interactions energy: -221.881 where: short stacking energy: -89.622 Base-Backbone interact. energy: -0.457 local terms energy: -112.619052 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -15.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -300.671062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.671062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.671062 (E_RNA) where: Base-Base interactions energy: -191.533 where: short stacking energy: -87.440 Base-Backbone interact. energy: -2.018 local terms energy: -107.121039 where: bonds (distance) C4'-P energy: -15.094 bonds (distance) P-C4' energy: -32.264 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -16.828 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: 28 Temperature: 1.200000 Total energy: -156.704455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.704455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.704455 (E_RNA) where: Base-Base interactions energy: -62.539 where: short stacking energy: -57.867 Base-Backbone interact. energy: -1.740 local terms energy: -92.425037 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -9.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -225.794248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.794248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.794248 (E_RNA) where: Base-Base interactions energy: -116.117 where: short stacking energy: -76.928 Base-Backbone interact. energy: -1.611 local terms energy: -108.066243 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -19.162 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -16.359 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: 9, replica: 3 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -142.037956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.037956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.037956 (E_RNA) where: Base-Base interactions energy: -61.386 where: short stacking energy: -47.544 Base-Backbone interact. energy: -0.258 local terms energy: -80.394028 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -15.873 flat angles P-C4'-P energy: -8.290 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: 10, replica: 6 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -145.751486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.751486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.751486 (E_RNA) where: Base-Base interactions energy: -47.988 where: short stacking energy: -33.550 Base-Backbone interact. energy: -0.276 local terms energy: -97.487588 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -21.694 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -4.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -458.576013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.576013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.576013 (E_RNA) where: Base-Base interactions energy: -295.904 where: short stacking energy: -160.297 Base-Backbone interact. energy: -0.113 local terms energy: -162.558816 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -34.794 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -44.640 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: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -405.348539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.348539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.348539 (E_RNA) where: Base-Base interactions energy: -255.265 where: short stacking energy: -118.021 Base-Backbone interact. energy: -2.170 local terms energy: -147.913660 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -37.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -369.313692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.313692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.313692 (E_RNA) where: Base-Base interactions energy: -236.285 where: short stacking energy: -116.240 Base-Backbone interact. energy: -0.142 local terms energy: -132.886835 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -31.346 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: 4 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -356.389323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.389323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.389323 (E_RNA) where: Base-Base interactions energy: -219.353 where: short stacking energy: -102.526 Base-Backbone interact. energy: -0.433 local terms energy: -136.603284 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -33.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -323.097184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.097184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.097184 (E_RNA) where: Base-Base interactions energy: -211.088 where: short stacking energy: -83.634 Base-Backbone interact. energy: -0.648 local terms energy: -111.361022 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -21.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -285.155644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.155644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.155644 (E_RNA) where: Base-Base interactions energy: -180.060 where: short stacking energy: -91.548 Base-Backbone interact. energy: 1.460 local terms energy: -106.554911 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -15.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -159.188021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.188021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.188021 (E_RNA) where: Base-Base interactions energy: -67.019 where: short stacking energy: -58.190 Base-Backbone interact. energy: 0.689 local terms energy: -92.857670 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -17.358 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -6.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -238.384916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.384916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.384916 (E_RNA) where: Base-Base interactions energy: -133.307 where: short stacking energy: -78.163 Base-Backbone interact. energy: -0.213 local terms energy: -104.864028 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -11.326 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: 9, replica: 3 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -145.337916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.337916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.337916 (E_RNA) where: Base-Base interactions energy: -73.253 where: short stacking energy: -44.121 Base-Backbone interact. energy: -0.492 local terms energy: -71.592717 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -14.955 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: 5.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -125.247147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.247147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.247147 (E_RNA) where: Base-Base interactions energy: -37.351 where: short stacking energy: -32.963 Base-Backbone interact. energy: -0.139 local terms energy: -87.757164 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -21.056 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: 2.569 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: 1, replica: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -413.259154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.259154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.259154 (E_RNA) where: Base-Base interactions energy: -266.709 where: short stacking energy: -126.945 Base-Backbone interact. energy: -0.281 local terms energy: -146.269235 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -34.359 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -34.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -460.313294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.313294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.313294 (E_RNA) where: Base-Base interactions energy: -307.147 where: short stacking energy: -153.936 Base-Backbone interact. energy: -0.171 local terms energy: -152.995351 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -43.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -379.471624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.471624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.471624 (E_RNA) where: Base-Base interactions energy: -240.844 where: short stacking energy: -126.129 Base-Backbone interact. energy: -0.124 local terms energy: -138.503878 where: bonds (distance) C4'-P energy: -32.795 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -29.615 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: 4 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -382.863923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.863923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.863923 (E_RNA) where: Base-Base interactions energy: -252.731 where: short stacking energy: -111.535 Base-Backbone interact. energy: 0.052 local terms energy: -130.185263 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -31.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -337.667855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.667855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.667855 (E_RNA) where: Base-Base interactions energy: -212.862 where: short stacking energy: -90.266 Base-Backbone interact. energy: -0.534 local terms energy: -124.271732 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -20.009 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: 30 Temperature: 1.150000 Total energy: -252.909798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.909798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.909798 (E_RNA) where: Base-Base interactions energy: -139.508 where: short stacking energy: -91.141 Base-Backbone interact. energy: 0.248 local terms energy: -113.648985 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -20.704 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: 10 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -252.785961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.785961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.785961 (E_RNA) where: Base-Base interactions energy: -135.408 where: short stacking energy: -78.118 Base-Backbone interact. energy: -0.521 local terms energy: -116.857399 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -18.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -160.551375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.551375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.551375 (E_RNA) where: Base-Base interactions energy: -77.361 where: short stacking energy: -62.968 Base-Backbone interact. energy: -0.413 local terms energy: -82.777456 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -0.563 tors. eta vs tors. theta energy: -6.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -150.458482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.458482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.458482 (E_RNA) where: Base-Base interactions energy: -48.550 where: short stacking energy: -37.953 Base-Backbone interact. energy: 2.505 local terms energy: -104.413261 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -17.884 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: 10, replica: 3 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -133.801769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.801769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.801769 (E_RNA) where: Base-Base interactions energy: -60.950 where: short stacking energy: -43.977 Base-Backbone interact. energy: -0.353 local terms energy: -72.498284 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -18.631 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: 2.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -431.275179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.275179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.275179 (E_RNA) where: Base-Base interactions energy: -279.034 where: short stacking energy: -124.432 Base-Backbone interact. energy: -0.236 local terms energy: -152.004716 where: bonds (distance) C4'-P energy: -33.003 bonds (distance) P-C4' energy: -33.333 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -31.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -450.157033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.157033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.157033 (E_RNA) where: Base-Base interactions energy: -298.030 where: short stacking energy: -148.978 Base-Backbone interact. energy: 0.166 local terms energy: -152.293002 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -43.402 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: 8 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -390.915098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.915098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.915098 (E_RNA) where: Base-Base interactions energy: -247.632 where: short stacking energy: -124.395 Base-Backbone interact. energy: 1.109 local terms energy: -144.392588 where: bonds (distance) C4'-P energy: -30.195 bonds (distance) P-C4' energy: -34.149 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -34.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -346.230236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.230236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.230236 (E_RNA) where: Base-Base interactions energy: -215.642 where: short stacking energy: -101.043 Base-Backbone interact. energy: 0.045 local terms energy: -130.633006 where: bonds (distance) C4'-P energy: -31.594 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -23.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -362.558882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.558882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.558882 (E_RNA) where: Base-Base interactions energy: -227.198 where: short stacking energy: -110.894 Base-Backbone interact. energy: 0.590 local terms energy: -135.950891 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -36.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -262.561700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.561700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.561700 (E_RNA) where: Base-Base interactions energy: -152.651 where: short stacking energy: -92.182 Base-Backbone interact. energy: 0.206 local terms energy: -110.116980 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -18.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -271.640155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.640155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.640155 (E_RNA) where: Base-Base interactions energy: -156.310 where: short stacking energy: -93.511 Base-Backbone interact. energy: -0.319 local terms energy: -115.010571 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -19.630 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -21.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -158.469932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.469932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.469932 (E_RNA) where: Base-Base interactions energy: -64.464 where: short stacking energy: -60.772 Base-Backbone interact. energy: -0.075 local terms energy: -93.931115 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: 0.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -147.756371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.756371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.756371 (E_RNA) where: Base-Base interactions energy: -62.860 where: short stacking energy: -34.957 Base-Backbone interact. energy: -1.121 local terms energy: -83.775217 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -12.589 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: 10, replica: 3 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -138.842296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.842296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.842296 (E_RNA) where: Base-Base interactions energy: -49.053 where: short stacking energy: -40.398 Base-Backbone interact. energy: -0.815 local terms energy: -88.974664 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -7.169 tors. eta vs tors. theta energy: -1.225 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: 9 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -466.056991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.056991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.056991 (E_RNA) where: Base-Base interactions energy: -304.931 where: short stacking energy: -157.923 Base-Backbone interact. energy: -0.044 local terms energy: -161.081558 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -38.321 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -46.278 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: 2, replica: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -435.273682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.273682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.273682 (E_RNA) where: Base-Base interactions energy: -294.356 where: short stacking energy: -121.469 Base-Backbone interact. energy: 2.782 local terms energy: -143.699274 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -33.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -366.651550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.651550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.651550 (E_RNA) where: Base-Base interactions energy: -234.134 where: short stacking energy: -117.801 Base-Backbone interact. energy: -0.553 local terms energy: -131.963880 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -28.105 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: 4, replica: 8 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -367.318057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.318057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.318057 (E_RNA) where: Base-Base interactions energy: -229.555 where: short stacking energy: -107.299 Base-Backbone interact. energy: -0.150 local terms energy: -137.612778 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -31.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -343.883001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.883001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.883001 (E_RNA) where: Base-Base interactions energy: -224.322 where: short stacking energy: -112.784 Base-Backbone interact. energy: -0.658 local terms energy: -118.903221 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -21.185 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: 32 Temperature: 1.150000 Total energy: -270.230553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.230553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.230553 (E_RNA) where: Base-Base interactions energy: -155.153 where: short stacking energy: -96.809 Base-Backbone interact. energy: 0.616 local terms energy: -115.694005 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -20.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -254.508363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.508363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.508363 (E_RNA) where: Base-Base interactions energy: -141.078 where: short stacking energy: -78.161 Base-Backbone interact. energy: -0.241 local terms energy: -113.190022 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -18.571 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: 8, replica: 6 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -158.794804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.794804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.794804 (E_RNA) where: Base-Base interactions energy: -67.703 where: short stacking energy: -65.456 Base-Backbone interact. energy: -0.041 local terms energy: -91.050161 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -4.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -195.826713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.826713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.826713 (E_RNA) where: Base-Base interactions energy: -88.866 where: short stacking energy: -73.573 Base-Backbone interact. energy: -0.115 local terms energy: -106.846099 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -22.721 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: 10, replica: 5 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -131.907470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.907470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.907470 (E_RNA) where: Base-Base interactions energy: -58.351 where: short stacking energy: -37.011 Base-Backbone interact. energy: 2.679 local terms energy: -76.235933 where: bonds (distance) C4'-P energy: -28.414 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -12.356 flat angles P-C4'-P energy: -13.625 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: 1, replica: 9 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -468.431206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.431206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.431206 (E_RNA) where: Base-Base interactions energy: -298.702 where: short stacking energy: -161.122 Base-Backbone interact. energy: -0.289 local terms energy: -169.440252 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -36.135 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -46.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -409.255000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.255000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.255000 (E_RNA) where: Base-Base interactions energy: -268.495 where: short stacking energy: -121.940 Base-Backbone interact. energy: 0.163 local terms energy: -140.923565 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -30.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -369.681026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.681026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.681026 (E_RNA) where: Base-Base interactions energy: -230.546 where: short stacking energy: -113.435 Base-Backbone interact. energy: -0.503 local terms energy: -138.632241 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -28.250 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: 8 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -376.247550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.247550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.247550 (E_RNA) where: Base-Base interactions energy: -227.388 where: short stacking energy: -116.498 Base-Backbone interact. energy: 1.694 local terms energy: -150.553029 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -32.888 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -35.806 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: 4 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -361.569397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.569397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.569397 (E_RNA) where: Base-Base interactions energy: -225.354 where: short stacking energy: -113.106 Base-Backbone interact. energy: -0.736 local terms energy: -135.480297 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -34.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -251.422258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.422258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.422258 (E_RNA) where: Base-Base interactions energy: -133.435 where: short stacking energy: -77.859 Base-Backbone interact. energy: 0.265 local terms energy: -118.252203 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -16.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -245.478635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.478635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.478635 (E_RNA) where: Base-Base interactions energy: -137.435 where: short stacking energy: -73.677 Base-Backbone interact. energy: -0.182 local terms energy: -107.861740 where: bonds (distance) C4'-P energy: -29.905 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -13.429 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: 3 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -166.274406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.274406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.274406 (E_RNA) where: Base-Base interactions energy: -92.870 where: short stacking energy: -49.236 Base-Backbone interact. energy: 1.208 local terms energy: -74.612446 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -20.676 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -0.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -142.979465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.979465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.979465 (E_RNA) where: Base-Base interactions energy: -47.523 where: short stacking energy: -47.523 Base-Backbone interact. energy: -0.204 local terms energy: -95.252151 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -22.599 flat angles P-C4'-P energy: -21.117 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: 10, replica: 5 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -148.790738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.790738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.790738 (E_RNA) where: Base-Base interactions energy: -65.831 where: short stacking energy: -49.941 Base-Backbone interact. energy: 0.323 local terms energy: -83.282763 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -22.951 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -2.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -452.099269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.099269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.099269 (E_RNA) where: Base-Base interactions energy: -285.743 where: short stacking energy: -154.803 Base-Backbone interact. energy: -0.643 local terms energy: -165.713414 where: bonds (distance) C4'-P energy: -35.295 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -47.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -444.774436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.774436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.774436 (E_RNA) where: Base-Base interactions energy: -294.205 where: short stacking energy: -138.237 Base-Backbone interact. energy: 0.383 local terms energy: -150.952594 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -41.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -368.690049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.690049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.690049 (E_RNA) where: Base-Base interactions energy: -236.755 where: short stacking energy: -109.568 Base-Backbone interact. energy: -2.777 local terms energy: -129.157986 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -27.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -336.700968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.700968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.700968 (E_RNA) where: Base-Base interactions energy: -210.857 where: short stacking energy: -98.689 Base-Backbone interact. energy: -0.493 local terms energy: -125.350538 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -20.318 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: 4 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -337.162626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.162626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.162626 (E_RNA) where: Base-Base interactions energy: -207.802 where: short stacking energy: -96.410 Base-Backbone interact. energy: -0.076 local terms energy: -129.284325 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -22.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -282.020777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.020777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.020777 (E_RNA) where: Base-Base interactions energy: -157.973 where: short stacking energy: -81.165 Base-Backbone interact. energy: -0.357 local terms energy: -123.691228 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -24.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -286.130990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.130990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.130990 (E_RNA) where: Base-Base interactions energy: -170.030 where: short stacking energy: -91.580 Base-Backbone interact. energy: -0.707 local terms energy: -115.394076 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -24.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -170.724374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.724374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.724374 (E_RNA) where: Base-Base interactions energy: -58.953 where: short stacking energy: -49.680 Base-Backbone interact. energy: -0.461 local terms energy: -111.310368 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -23.608 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -12.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -211.945873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.945873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.945873 (E_RNA) where: Base-Base interactions energy: -117.511 where: short stacking energy: -55.363 Base-Backbone interact. energy: 0.074 local terms energy: -94.509010 where: bonds (distance) C4'-P energy: -33.482 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -15.145 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -8.164 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: 6 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -147.371446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.371446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.371446 (E_RNA) where: Base-Base interactions energy: -61.222 where: short stacking energy: -58.209 Base-Backbone interact. energy: -0.222 local terms energy: -85.926794 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -3.549 tors. eta vs tors. theta energy: -5.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -468.876857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.876857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.876857 (E_RNA) where: Base-Base interactions energy: -306.994 where: short stacking energy: -165.336 Base-Backbone interact. energy: -0.697 local terms energy: -161.185700 where: bonds (distance) C4'-P energy: -32.585 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -44.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -411.312736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.312736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.312736 (E_RNA) where: Base-Base interactions energy: -271.489 where: short stacking energy: -122.869 Base-Backbone interact. energy: -0.522 local terms energy: -139.301901 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -32.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -378.459229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.459229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.459229 (E_RNA) where: Base-Base interactions energy: -245.646 where: short stacking energy: -124.549 Base-Backbone interact. energy: -0.859 local terms energy: -131.954427 where: bonds (distance) C4'-P energy: -29.544 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -28.286 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: 1 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -354.504510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.504510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.504510 (E_RNA) where: Base-Base interactions energy: -231.361 where: short stacking energy: -119.182 Base-Backbone interact. energy: -1.115 local terms energy: -122.027554 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -30.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -354.450377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.450377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.450377 (E_RNA) where: Base-Base interactions energy: -222.919 where: short stacking energy: -106.118 Base-Backbone interact. energy: -0.606 local terms energy: -130.926042 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -31.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -281.512101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.512101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.512101 (E_RNA) where: Base-Base interactions energy: -166.983 where: short stacking energy: -88.937 Base-Backbone interact. energy: 0.077 local terms energy: -114.605422 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -22.844 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: 7, replica: 10 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -294.519422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.519422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.519422 (E_RNA) where: Base-Base interactions energy: -169.421 where: short stacking energy: -103.217 Base-Backbone interact. energy: 0.114 local terms energy: -125.212204 where: bonds (distance) C4'-P energy: -30.795 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -29.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -211.667206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.667206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.667206 (E_RNA) where: Base-Base interactions energy: -122.803 where: short stacking energy: -61.438 Base-Backbone interact. energy: -0.491 local terms energy: -88.373245 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -19.158 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -3.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -151.162602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.162602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.162602 (E_RNA) where: Base-Base interactions energy: -39.958 where: short stacking energy: -29.912 Base-Backbone interact. energy: 0.097 local terms energy: -111.301413 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -4.220 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: 6 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -147.921984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.921984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.921984 (E_RNA) where: Base-Base interactions energy: -59.451 where: short stacking energy: -47.860 Base-Backbone interact. energy: -1.330 local terms energy: -87.140991 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -8.498 tors. eta vs tors. theta energy: -0.365 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: 9 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -471.245820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.245820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.245820 (E_RNA) where: Base-Base interactions energy: -305.898 where: short stacking energy: -155.222 Base-Backbone interact. energy: -0.007 local terms energy: -165.340814 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -33.157 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -48.087 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: 2, replica: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -409.796411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.796411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.796411 (E_RNA) where: Base-Base interactions energy: -259.216 where: short stacking energy: -133.108 Base-Backbone interact. energy: -0.010 local terms energy: -150.570923 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -34.852 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -35.706 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: 8 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -382.477798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.477798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.477798 (E_RNA) where: Base-Base interactions energy: -237.443 where: short stacking energy: -128.029 Base-Backbone interact. energy: -0.171 local terms energy: -144.863673 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -33.496 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: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -349.280064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.280064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.280064 (E_RNA) where: Base-Base interactions energy: -217.288 where: short stacking energy: -94.480 Base-Backbone interact. energy: -1.762 local terms energy: -130.230034 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -29.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -374.015644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.015644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.015644 (E_RNA) where: Base-Base interactions energy: -246.893 where: short stacking energy: -105.812 Base-Backbone interact. energy: -1.946 local terms energy: -125.176433 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -27.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -252.114682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.114682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.114682 (E_RNA) where: Base-Base interactions energy: -130.693 where: short stacking energy: -68.520 Base-Backbone interact. energy: -0.160 local terms energy: -121.262326 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -32.972 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -19.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -284.365368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.365368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.365368 (E_RNA) where: Base-Base interactions energy: -170.231 where: short stacking energy: -86.269 Base-Backbone interact. energy: -0.619 local terms energy: -113.515562 where: bonds (distance) C4'-P energy: -30.067 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -20.993 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: 5 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -256.407326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.407326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.407326 (E_RNA) where: Base-Base interactions energy: -155.330 where: short stacking energy: -81.775 Base-Backbone interact. energy: -0.228 local terms energy: -100.849594 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -18.999 flat angles P-C4'-P energy: -13.760 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: 9, replica: 6 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -149.421195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.421195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.421195 (E_RNA) where: Base-Base interactions energy: -63.143 where: short stacking energy: -52.542 Base-Backbone interact. energy: -2.458 local terms energy: -83.819772 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -20.766 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -2.939 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: 3 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -144.323427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.323427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.323427 (E_RNA) where: Base-Base interactions energy: -57.916 where: short stacking energy: -50.207 Base-Backbone interact. energy: 3.646 local terms energy: -90.052789 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: 3.873 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: 1, replica: 9 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -461.844279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.844279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.844279 (E_RNA) where: Base-Base interactions energy: -306.158 where: short stacking energy: -145.052 Base-Backbone interact. energy: -0.256 local terms energy: -155.429950 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -44.180 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: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -418.231021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.231021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.231021 (E_RNA) where: Base-Base interactions energy: -270.001 where: short stacking energy: -127.372 Base-Backbone interact. energy: -0.848 local terms energy: -147.382237 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -32.971 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -40.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -349.284347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.284347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.284347 (E_RNA) where: Base-Base interactions energy: -205.028 where: short stacking energy: -119.574 Base-Backbone interact. energy: -0.839 local terms energy: -143.417495 where: bonds (distance) C4'-P energy: -29.677 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -35.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -390.182315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.182315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.182315 (E_RNA) where: Base-Base interactions energy: -242.856 where: short stacking energy: -106.398 Base-Backbone interact. energy: -0.770 local terms energy: -146.556090 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -32.580 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -33.206 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: 1 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -336.615559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.615559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.615559 (E_RNA) where: Base-Base interactions energy: -216.171 where: short stacking energy: -91.183 Base-Backbone interact. energy: 0.302 local terms energy: -120.746338 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -34.120 flat angles C4'-P-C4' energy: -20.893 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -21.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -315.265795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.265795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.265795 (E_RNA) where: Base-Base interactions energy: -187.924 where: short stacking energy: -107.272 Base-Backbone interact. energy: 1.708 local terms energy: -129.049623 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -26.833 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: 7 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -269.459974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.459974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.459974 (E_RNA) where: Base-Base interactions energy: -138.811 where: short stacking energy: -82.855 Base-Backbone interact. energy: -0.650 local terms energy: -129.999701 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -25.168 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: 5 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -255.362083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.362083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.362083 (E_RNA) where: Base-Base interactions energy: -150.800 where: short stacking energy: -85.423 Base-Backbone interact. energy: -1.167 local terms energy: -103.395353 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -21.826 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -19.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -138.375071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.375071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.375071 (E_RNA) where: Base-Base interactions energy: -42.659 where: short stacking energy: -42.516 Base-Backbone interact. energy: 1.125 local terms energy: -96.841300 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -32.832 flat angles C4'-P-C4' energy: -16.796 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -2.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -124.228870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.228870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.228870 (E_RNA) where: Base-Base interactions energy: -43.099 where: short stacking energy: -30.554 Base-Backbone interact. energy: 0.956 local terms energy: -82.085971 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -19.444 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: 1, replica: 9 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -471.737899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.737899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.737899 (E_RNA) where: Base-Base interactions energy: -310.403 where: short stacking energy: -151.370 Base-Backbone interact. energy: -1.417 local terms energy: -159.917794 where: bonds (distance) C4'-P energy: -30.096 bonds (distance) P-C4' energy: -33.534 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -418.617409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.617409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.617409 (E_RNA) where: Base-Base interactions energy: -270.291 where: short stacking energy: -137.662 Base-Backbone interact. energy: -0.445 local terms energy: -147.881685 where: bonds (distance) C4'-P energy: -29.851 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -39.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -389.006536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.006536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.006536 (E_RNA) where: Base-Base interactions energy: -247.435 where: short stacking energy: -117.396 Base-Backbone interact. energy: -1.742 local terms energy: -139.829468 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -32.571 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -33.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -333.275615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.275615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.275615 (E_RNA) where: Base-Base interactions energy: -190.482 where: short stacking energy: -101.878 Base-Backbone interact. energy: -0.275 local terms energy: -142.518013 where: bonds (distance) C4'-P energy: -32.474 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -26.924 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: 5, replica: 1 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -346.883636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.883636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.883636 (E_RNA) where: Base-Base interactions energy: -227.230 where: short stacking energy: -94.573 Base-Backbone interact. energy: 0.301 local terms energy: -119.954081 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -19.267 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: 38 Temperature: 1.150000 Total energy: -323.330640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.330640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.330640 (E_RNA) where: Base-Base interactions energy: -190.283 where: short stacking energy: -103.086 Base-Backbone interact. energy: -0.165 local terms energy: -132.882612 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -30.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -248.988806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.988806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.988806 (E_RNA) where: Base-Base interactions energy: -137.502 where: short stacking energy: -58.094 Base-Backbone interact. energy: -0.576 local terms energy: -110.911441 where: bonds (distance) C4'-P energy: -29.859 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -10.217 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: 5 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -255.139158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.139158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.139158 (E_RNA) where: Base-Base interactions energy: -155.335 where: short stacking energy: -70.415 Base-Backbone interact. energy: -0.366 local terms energy: -99.437967 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -21.773 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -15.862 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: 6 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -143.769431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.769431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.769431 (E_RNA) where: Base-Base interactions energy: -53.129 where: short stacking energy: -34.809 Base-Backbone interact. energy: -0.377 local terms energy: -90.263683 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: 2.844 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: 3 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -137.194347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.194347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.194347 (E_RNA) where: Base-Base interactions energy: -53.234 where: short stacking energy: -47.432 Base-Backbone interact. energy: 1.715 local terms energy: -85.675468 where: bonds (distance) C4'-P energy: -30.977 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -9.473 tors. eta vs tors. theta energy: 3.760 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: 1, replica: 9 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -473.049257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.049257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.049257 (E_RNA) where: Base-Base interactions energy: -308.266 where: short stacking energy: -155.689 Base-Backbone interact. energy: 0.051 local terms energy: -164.834966 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -31.954 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -42.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -380.748619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.748619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.748619 (E_RNA) where: Base-Base interactions energy: -241.917 where: short stacking energy: -116.375 Base-Backbone interact. energy: 0.287 local terms energy: -139.118872 where: bonds (distance) C4'-P energy: -31.438 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -35.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -405.257614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.257614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.257614 (E_RNA) where: Base-Base interactions energy: -263.194 where: short stacking energy: -118.548 Base-Backbone interact. energy: -0.034 local terms energy: -142.029140 where: bonds (distance) C4'-P energy: -30.729 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -36.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -349.589141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.589141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.589141 (E_RNA) where: Base-Base interactions energy: -215.990 where: short stacking energy: -86.707 Base-Backbone interact. energy: -0.822 local terms energy: -132.776668 where: bonds (distance) C4'-P energy: -31.113 bonds (distance) P-C4' energy: -33.247 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -21.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -335.910352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.910352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.910352 (E_RNA) where: Base-Base interactions energy: -201.022 where: short stacking energy: -114.657 Base-Backbone interact. energy: -0.188 local terms energy: -134.701063 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -31.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -281.502674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.502674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.502674 (E_RNA) where: Base-Base interactions energy: -165.107 where: short stacking energy: -89.975 Base-Backbone interact. energy: -0.177 local terms energy: -116.218563 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -22.287 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: 7, replica: 10 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -294.395533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.395533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.395533 (E_RNA) where: Base-Base interactions energy: -173.810 where: short stacking energy: -95.238 Base-Backbone interact. energy: -0.469 local terms energy: -120.116807 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -22.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -280.715718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.715718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.715718 (E_RNA) where: Base-Base interactions energy: -165.851 where: short stacking energy: -77.637 Base-Backbone interact. energy: -0.351 local terms energy: -114.513467 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -14.276 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: 6 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -143.724109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.724109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.724109 (E_RNA) where: Base-Base interactions energy: -62.211 where: short stacking energy: -43.573 Base-Backbone interact. energy: -0.545 local terms energy: -80.967606 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: 3.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -134.985130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.985130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.985130 (E_RNA) where: Base-Base interactions energy: -44.027 where: short stacking energy: -31.007 Base-Backbone interact. energy: -0.659 local terms energy: -90.299589 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -4.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -473.654417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.654417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.654417 (E_RNA) where: Base-Base interactions energy: -304.434 where: short stacking energy: -161.968 Base-Backbone interact. energy: -0.003 local terms energy: -169.217195 where: bonds (distance) C4'-P energy: -29.400 bonds (distance) P-C4' energy: -33.449 flat angles C4'-P-C4' energy: -35.197 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -48.349 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: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -401.372153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.372153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.372153 (E_RNA) where: Base-Base interactions energy: -267.199 where: short stacking energy: -112.306 Base-Backbone interact. energy: -1.490 local terms energy: -132.683547 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -22.476 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -32.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -359.010652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.010652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.010652 (E_RNA) where: Base-Base interactions energy: -226.701 where: short stacking energy: -91.918 Base-Backbone interact. energy: -3.069 local terms energy: -129.240688 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -19.017 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: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -404.583975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.583975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.583975 (E_RNA) where: Base-Base interactions energy: -261.712 where: short stacking energy: -127.405 Base-Backbone interact. energy: -0.237 local terms energy: -142.634865 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -38.104 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: 5, replica: 8 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -322.327244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.327244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.327244 (E_RNA) where: Base-Base interactions energy: -205.216 where: short stacking energy: -105.365 Base-Backbone interact. energy: -0.305 local terms energy: -116.806210 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -24.845 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: 40 Temperature: 1.150000 Total energy: -293.941512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.941512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.941512 (E_RNA) where: Base-Base interactions energy: -176.261 where: short stacking energy: -85.977 Base-Backbone interact. energy: -1.103 local terms energy: -116.577232 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -14.633 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: 7, replica: 10 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -309.245064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.245064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.245064 (E_RNA) where: Base-Base interactions energy: -181.195 where: short stacking energy: -96.688 Base-Backbone interact. energy: -0.223 local terms energy: -127.827307 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -27.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -252.332596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.332596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.332596 (E_RNA) where: Base-Base interactions energy: -160.614 where: short stacking energy: -64.856 Base-Backbone interact. energy: -1.150 local terms energy: -90.567931 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -10.978 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -9.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -163.398460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.398460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.398460 (E_RNA) where: Base-Base interactions energy: -67.368 where: short stacking energy: -41.182 Base-Backbone interact. energy: -0.207 local terms energy: -95.823341 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -5.353 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: 3 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -161.251780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.251780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.251780 (E_RNA) where: Base-Base interactions energy: -75.612 where: short stacking energy: -39.953 Base-Backbone interact. energy: -0.225 local terms energy: -85.414912 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -13.750 flat angles P-C4'-P energy: -20.195 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: 1, replica: 9 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -469.802058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.802058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.802058 (E_RNA) where: Base-Base interactions energy: -304.534 where: short stacking energy: -154.770 Base-Backbone interact. energy: -0.175 local terms energy: -165.093944 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -33.661 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -45.590 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: 4 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -419.771338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.771338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.771338 (E_RNA) where: Base-Base interactions energy: -281.352 where: short stacking energy: -111.656 Base-Backbone interact. energy: -1.291 local terms energy: -137.128561 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -33.147 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -32.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -360.972585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.972585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.972585 (E_RNA) where: Base-Base interactions energy: -231.216 where: short stacking energy: -98.824 Base-Backbone interact. energy: 0.158 local terms energy: -129.915426 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -30.596 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: 4, replica: 2 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -404.803201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.803201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.803201 (E_RNA) where: Base-Base interactions energy: -274.057 where: short stacking energy: -126.579 Base-Backbone interact. energy: -0.036 local terms energy: -130.709832 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -37.768 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: 5, replica: 8 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -309.220526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.220526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.220526 (E_RNA) where: Base-Base interactions energy: -190.317 where: short stacking energy: -92.547 Base-Backbone interact. energy: 0.530 local terms energy: -119.434175 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -22.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -309.250053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.250053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.250053 (E_RNA) where: Base-Base interactions energy: -174.340 where: short stacking energy: -95.263 Base-Backbone interact. energy: -0.219 local terms energy: -134.691253 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -22.987 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: 7 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -282.288719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.288719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.288719 (E_RNA) where: Base-Base interactions energy: -171.604 where: short stacking energy: -87.947 Base-Backbone interact. energy: -0.922 local terms energy: -109.762480 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -18.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -282.879493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.879493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.879493 (E_RNA) where: Base-Base interactions energy: -164.769 where: short stacking energy: -69.747 Base-Backbone interact. energy: -1.092 local terms energy: -117.019025 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -18.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -147.679696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.679696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.679696 (E_RNA) where: Base-Base interactions energy: -59.797 where: short stacking energy: -49.410 Base-Backbone interact. energy: 1.408 local terms energy: -89.290276 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -9.220 tors. eta vs tors. theta energy: 1.302 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: 3 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -136.740650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.740650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.740650 (E_RNA) where: Base-Base interactions energy: -42.766 where: short stacking energy: -26.895 Base-Backbone interact. energy: -0.497 local terms energy: -93.477055 where: bonds (distance) C4'-P energy: -37.112 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -1.026 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: 9 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -479.655556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.655556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.655556 (E_RNA) where: Base-Base interactions energy: -314.453 where: short stacking energy: -166.782 Base-Backbone interact. energy: -0.018 local terms energy: -165.184745 where: bonds (distance) C4'-P energy: -31.494 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -51.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -439.236652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.236652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.236652 (E_RNA) where: Base-Base interactions energy: -299.376 where: short stacking energy: -134.969 Base-Backbone interact. energy: -1.308 local terms energy: -138.553107 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -39.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -395.224651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.224651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.224651 (E_RNA) where: Base-Base interactions energy: -254.151 where: short stacking energy: -119.464 Base-Backbone interact. energy: -0.976 local terms energy: -140.098241 where: bonds (distance) C4'-P energy: -33.146 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -26.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -355.808329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.808329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.808329 (E_RNA) where: Base-Base interactions energy: -226.464 where: short stacking energy: -92.026 Base-Backbone interact. energy: -0.925 local terms energy: -128.420201 where: bonds (distance) C4'-P energy: -31.676 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -27.386 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: 10 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -336.940146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.940146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.940146 (E_RNA) where: Base-Base interactions energy: -199.264 where: short stacking energy: -112.573 Base-Backbone interact. energy: -0.141 local terms energy: -137.534771 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -32.640 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: 42 Temperature: 1.150000 Total energy: -311.212319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.212319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.212319 (E_RNA) where: Base-Base interactions energy: -191.387 where: short stacking energy: -97.528 Base-Backbone interact. energy: -0.487 local terms energy: -119.338368 where: bonds (distance) C4'-P energy: -32.798 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -22.774 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: 7, replica: 7 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -305.585652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.585652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.585652 (E_RNA) where: Base-Base interactions energy: -191.546 where: short stacking energy: -87.741 Base-Backbone interact. energy: -0.425 local terms energy: -113.615005 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -32.882 flat angles C4'-P-C4' energy: -20.724 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -13.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -287.377077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.377077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.377077 (E_RNA) where: Base-Base interactions energy: -172.886 where: short stacking energy: -82.102 Base-Backbone interact. energy: 2.010 local terms energy: -116.500987 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -24.201 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: 9, replica: 6 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -212.037489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.037489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.037489 (E_RNA) where: Base-Base interactions energy: -125.400 where: short stacking energy: -57.780 Base-Backbone interact. energy: 0.950 local terms energy: -87.587892 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -6.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -169.217229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.217229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.217229 (E_RNA) where: Base-Base interactions energy: -78.667 where: short stacking energy: -66.238 Base-Backbone interact. energy: 2.078 local terms energy: -92.627908 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -18.518 flat angles P-C4'-P energy: -14.979 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: 1, replica: 9 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -479.242998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.242998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.242998 (E_RNA) where: Base-Base interactions energy: -309.186 where: short stacking energy: -163.347 Base-Backbone interact. energy: -0.002 local terms energy: -170.054683 where: bonds (distance) C4'-P energy: -33.431 bonds (distance) P-C4' energy: -33.320 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -453.907283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.907283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.907283 (E_RNA) where: Base-Base interactions energy: -299.717 where: short stacking energy: -134.652 Base-Backbone interact. energy: 0.097 local terms energy: -154.287892 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -35.238 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -36.072 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: 3, replica: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -408.769974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.769974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.769974 (E_RNA) where: Base-Base interactions energy: -257.747 where: short stacking energy: -119.688 Base-Backbone interact. energy: 0.488 local terms energy: -151.510517 where: bonds (distance) C4'-P energy: -31.076 bonds (distance) P-C4' energy: -35.166 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -35.863 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: 1 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -354.369714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.369714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.369714 (E_RNA) where: Base-Base interactions energy: -224.326 where: short stacking energy: -104.808 Base-Backbone interact. energy: 2.268 local terms energy: -132.311530 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -24.145 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: 10 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -323.151824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.151824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.151824 (E_RNA) where: Base-Base interactions energy: -193.007 where: short stacking energy: -97.373 Base-Backbone interact. energy: -0.580 local terms energy: -129.564128 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -32.889 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -27.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -320.530128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.530128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.530128 (E_RNA) where: Base-Base interactions energy: -182.496 where: short stacking energy: -100.615 Base-Backbone interact. energy: 3.782 local terms energy: -141.816608 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -26.351 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: 8 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -303.615783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.615783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.615783 (E_RNA) where: Base-Base interactions energy: -187.500 where: short stacking energy: -88.125 Base-Backbone interact. energy: -0.005 local terms energy: -116.110808 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -16.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -269.025155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.025155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.025155 (E_RNA) where: Base-Base interactions energy: -153.222 where: short stacking energy: -69.691 Base-Backbone interact. energy: -0.033 local terms energy: -115.770846 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -19.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -219.424413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.424413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.424413 (E_RNA) where: Base-Base interactions energy: -138.606 where: short stacking energy: -53.744 Base-Backbone interact. energy: 1.151 local terms energy: -81.969433 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -2.579 tors. eta vs tors. theta energy: -4.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -153.145380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.145380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.145380 (E_RNA) where: Base-Base interactions energy: -53.718 where: short stacking energy: -51.678 Base-Backbone interact. energy: -0.288 local terms energy: -99.139623 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -17.384 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: 1, replica: 9 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -475.178846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.178846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.178846 (E_RNA) where: Base-Base interactions energy: -305.101 where: short stacking energy: -168.666 Base-Backbone interact. energy: -0.001 local terms energy: -170.076678 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -32.356 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -49.627 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: 4 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -452.622968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.622968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.622968 (E_RNA) where: Base-Base interactions energy: -291.752 where: short stacking energy: -124.380 Base-Backbone interact. energy: -0.318 local terms energy: -160.553211 where: bonds (distance) C4'-P energy: -34.210 bonds (distance) P-C4' energy: -36.185 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -33.847 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: 2 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -408.467713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.467713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.467713 (E_RNA) where: Base-Base interactions energy: -269.370 where: short stacking energy: -131.157 Base-Backbone interact. energy: -0.431 local terms energy: -138.667228 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -38.313 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: 1 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -350.935184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.935184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.935184 (E_RNA) where: Base-Base interactions energy: -217.378 where: short stacking energy: -94.067 Base-Backbone interact. energy: -0.892 local terms energy: -132.665761 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -23.206 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: 10 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -339.034865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.034865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.034865 (E_RNA) where: Base-Base interactions energy: -199.441 where: short stacking energy: -109.626 Base-Backbone interact. energy: 0.897 local terms energy: -140.490331 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -29.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -300.346485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.346485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.346485 (E_RNA) where: Base-Base interactions energy: -172.692 where: short stacking energy: -92.037 Base-Backbone interact. energy: -0.676 local terms energy: -126.978404 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -20.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -283.916617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.916617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.916617 (E_RNA) where: Base-Base interactions energy: -165.289 where: short stacking energy: -80.784 Base-Backbone interact. energy: -0.339 local terms energy: -118.288706 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -21.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -305.466880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.466880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.466880 (E_RNA) where: Base-Base interactions energy: -195.045 where: short stacking energy: -96.268 Base-Backbone interact. energy: -0.229 local terms energy: -110.192896 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: -18.969 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: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -226.840801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.840801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.840801 (E_RNA) where: Base-Base interactions energy: -125.579 where: short stacking energy: -66.357 Base-Backbone interact. energy: -0.487 local terms energy: -100.774960 where: bonds (distance) C4'-P energy: -29.193 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -21.809 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -6.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -153.615679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.615679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.615679 (E_RNA) where: Base-Base interactions energy: -64.103 where: short stacking energy: -54.210 Base-Backbone interact. energy: -0.592 local terms energy: -88.921267 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -4.013 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: 9 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -461.940426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.940426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.940426 (E_RNA) where: Base-Base interactions energy: -304.963 where: short stacking energy: -153.750 Base-Backbone interact. energy: -0.230 local terms energy: -156.747562 where: bonds (distance) C4'-P energy: -30.591 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -44.461 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: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -448.996951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.996951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.996951 (E_RNA) where: Base-Base interactions energy: -291.838 where: short stacking energy: -129.831 Base-Backbone interact. energy: -0.253 local terms energy: -156.906666 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -35.560 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -38.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -407.361992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.361992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.361992 (E_RNA) where: Base-Base interactions energy: -268.799 where: short stacking energy: -122.066 Base-Backbone interact. energy: -0.038 local terms energy: -138.525462 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -34.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -333.834009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.834009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.834009 (E_RNA) where: Base-Base interactions energy: -209.575 where: short stacking energy: -97.102 Base-Backbone interact. energy: -0.785 local terms energy: -123.473599 where: bonds (distance) C4'-P energy: -30.729 bonds (distance) P-C4' energy: -32.660 flat angles C4'-P-C4' energy: -18.928 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: -28.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -319.949312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.949312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.949312 (E_RNA) where: Base-Base interactions energy: -189.454 where: short stacking energy: -110.183 Base-Backbone interact. energy: -0.396 local terms energy: -130.099285 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -22.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -311.172367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.172367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.172367 (E_RNA) where: Base-Base interactions energy: -189.525 where: short stacking energy: -72.667 Base-Backbone interact. energy: -1.041 local terms energy: -120.606373 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -32.072 flat angles C4'-P-C4' energy: -20.275 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -26.452 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: 7, replica: 7 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -302.835638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.835638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.835638 (E_RNA) where: Base-Base interactions energy: -180.904 where: short stacking energy: -97.490 Base-Backbone interact. energy: -1.089 local terms energy: -120.842588 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -22.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -264.718020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.718020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.718020 (E_RNA) where: Base-Base interactions energy: -169.748 where: short stacking energy: -65.236 Base-Backbone interact. energy: -1.111 local terms energy: -93.859327 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -21.915 flat angles P-C4'-P energy: -7.200 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: 9, replica: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -284.871510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.871510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.871510 (E_RNA) where: Base-Base interactions energy: -185.015 where: short stacking energy: -90.622 Base-Backbone interact. energy: -0.573 local terms energy: -99.283264 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -15.998 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: 3 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -147.122233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.122233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.122233 (E_RNA) where: Base-Base interactions energy: -53.615 where: short stacking energy: -51.922 Base-Backbone interact. energy: 1.248 local terms energy: -94.755491 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -5.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -475.496529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.496529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.496529 (E_RNA) where: Base-Base interactions energy: -310.517 where: short stacking energy: -155.096 Base-Backbone interact. energy: -0.026 local terms energy: -164.953044 where: bonds (distance) C4'-P energy: -30.824 bonds (distance) P-C4' energy: -31.388 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -46.877 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: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -455.074564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.074564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.074564 (E_RNA) where: Base-Base interactions energy: -297.854 where: short stacking energy: -130.170 Base-Backbone interact. energy: -0.146 local terms energy: -157.075332 where: bonds (distance) C4'-P energy: -30.825 bonds (distance) P-C4' energy: -35.675 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -41.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -410.667907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.667907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.667907 (E_RNA) where: Base-Base interactions energy: -269.349 where: short stacking energy: -123.209 Base-Backbone interact. energy: -0.161 local terms energy: -141.158606 where: bonds (distance) C4'-P energy: -32.139 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -20.919 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -41.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -344.635256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.635256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.635256 (E_RNA) where: Base-Base interactions energy: -222.447 where: short stacking energy: -89.231 Base-Backbone interact. energy: -1.595 local terms energy: -120.593120 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -31.304 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -19.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -346.803549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.803549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.803549 (E_RNA) where: Base-Base interactions energy: -216.050 where: short stacking energy: -115.007 Base-Backbone interact. energy: -0.164 local terms energy: -130.590111 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -32.776 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: 10 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -311.694026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.694026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.694026 (E_RNA) where: Base-Base interactions energy: -177.028 where: short stacking energy: -109.906 Base-Backbone interact. energy: -0.460 local terms energy: -134.206209 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -25.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -253.348793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.348793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.348793 (E_RNA) where: Base-Base interactions energy: -144.260 where: short stacking energy: -80.743 Base-Backbone interact. energy: 0.033 local terms energy: -109.121596 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -34.214 flat angles C4'-P-C4' energy: -23.710 flat angles P-C4'-P energy: -9.116 tors. eta vs tors. theta energy: -24.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -285.522960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.522960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.522960 (E_RNA) where: Base-Base interactions energy: -173.798 where: short stacking energy: -93.198 Base-Backbone interact. energy: -1.078 local terms energy: -110.646729 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -2.112 tors. eta vs tors. theta energy: -24.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -239.069903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.069903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.069903 (E_RNA) where: Base-Base interactions energy: -143.028 where: short stacking energy: -77.849 Base-Backbone interact. energy: 0.700 local terms energy: -96.741495 where: bonds (distance) C4'-P energy: -31.772 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -17.903 flat angles P-C4'-P energy: -10.893 tors. eta vs tors. theta energy: -12.666 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: 3 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -133.280811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.280811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.280811 (E_RNA) where: Base-Base interactions energy: -53.098 where: short stacking energy: -42.431 Base-Backbone interact. energy: -0.166 local terms energy: -80.016580 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -21.250 flat angles P-C4'-P energy: -8.466 tors. eta vs tors. theta energy: -2.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -465.377772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.377772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.377772 (E_RNA) where: Base-Base interactions energy: -303.607 where: short stacking energy: -155.387 Base-Backbone interact. energy: -0.125 local terms energy: -161.646462 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -44.980 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: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -451.294219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.294219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.294219 (E_RNA) where: Base-Base interactions energy: -303.627 where: short stacking energy: -137.259 Base-Backbone interact. energy: -0.842 local terms energy: -146.824723 where: bonds (distance) C4'-P energy: -32.148 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -35.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -403.678487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.678487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.678487 (E_RNA) where: Base-Base interactions energy: -264.401 where: short stacking energy: -126.458 Base-Backbone interact. energy: -0.289 local terms energy: -138.989323 where: bonds (distance) C4'-P energy: -30.517 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -35.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -366.516453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.516453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.516453 (E_RNA) where: Base-Base interactions energy: -241.831 where: short stacking energy: -114.444 Base-Backbone interact. energy: -0.857 local terms energy: -123.829157 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -29.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -336.347506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.347506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.347506 (E_RNA) where: Base-Base interactions energy: -225.394 where: short stacking energy: -102.225 Base-Backbone interact. energy: 1.402 local terms energy: -112.355489 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -21.623 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: 6, replica: 8 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -311.948767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.948767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.948767 (E_RNA) where: Base-Base interactions energy: -186.342 where: short stacking energy: -112.259 Base-Backbone interact. energy: -0.227 local terms energy: -125.379171 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -27.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -282.755625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.755625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.755625 (E_RNA) where: Base-Base interactions energy: -168.195 where: short stacking energy: -100.413 Base-Backbone interact. energy: 2.281 local terms energy: -116.842237 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -19.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -284.657731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.657731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.657731 (E_RNA) where: Base-Base interactions energy: -184.870 where: short stacking energy: -71.663 Base-Backbone interact. energy: -0.745 local terms energy: -99.042850 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -8.955 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: 6 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -225.028969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.028969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.028969 (E_RNA) where: Base-Base interactions energy: -126.464 where: short stacking energy: -60.080 Base-Backbone interact. energy: -0.040 local terms energy: -98.524628 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -10.067 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: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -154.876749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.876749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.876749 (E_RNA) where: Base-Base interactions energy: -57.190 where: short stacking energy: -33.042 Base-Backbone interact. energy: -0.567 local terms energy: -97.119535 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -2.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -461.106677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.106677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.106677 (E_RNA) where: Base-Base interactions energy: -311.536 where: short stacking energy: -131.766 Base-Backbone interact. energy: -0.712 local terms energy: -148.858575 where: bonds (distance) C4'-P energy: -31.346 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -34.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -460.062002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.062002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.062002 (E_RNA) where: Base-Base interactions energy: -299.822 where: short stacking energy: -153.946 Base-Backbone interact. energy: -0.031 local terms energy: -160.209121 where: bonds (distance) C4'-P energy: -31.230 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -35.429 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -46.955 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: 3, replica: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -390.347020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.347020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.347020 (E_RNA) where: Base-Base interactions energy: -246.697 where: short stacking energy: -121.737 Base-Backbone interact. energy: -0.009 local terms energy: -143.641151 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -33.257 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -36.946 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: 4, replica: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -364.448953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.448953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.448953 (E_RNA) where: Base-Base interactions energy: -223.034 where: short stacking energy: -111.008 Base-Backbone interact. energy: -0.151 local terms energy: -141.263989 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -33.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -343.105976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.105976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.105976 (E_RNA) where: Base-Base interactions energy: -224.922 where: short stacking energy: -86.024 Base-Backbone interact. energy: -1.254 local terms energy: -116.929688 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -18.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -296.848933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.848933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.848933 (E_RNA) where: Base-Base interactions energy: -176.845 where: short stacking energy: -95.377 Base-Backbone interact. energy: -1.434 local terms energy: -118.569797 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -18.110 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: 10 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -280.712801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.712801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.712801 (E_RNA) where: Base-Base interactions energy: -161.886 where: short stacking energy: -86.412 Base-Backbone interact. energy: 0.035 local terms energy: -118.862388 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -24.062 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: 7 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -278.845209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.845209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.845209 (E_RNA) where: Base-Base interactions energy: -174.473 where: short stacking energy: -71.110 Base-Backbone interact. energy: 0.114 local terms energy: -104.486528 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: -17.861 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: 6 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -212.408023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.408023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.408023 (E_RNA) where: Base-Base interactions energy: -115.733 where: short stacking energy: -71.231 Base-Backbone interact. energy: 0.376 local terms energy: -97.051592 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -7.307 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: 10, replica: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -155.830628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.830628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.830628 (E_RNA) where: Base-Base interactions energy: -73.656 where: short stacking energy: -41.954 Base-Backbone interact. energy: -0.495 local terms energy: -81.679434 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -16.806 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -6.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -482.008824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.008824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.008824 (E_RNA) where: Base-Base interactions energy: -332.111 where: short stacking energy: -147.228 Base-Backbone interact. energy: -0.205 local terms energy: -149.692355 where: bonds (distance) C4'-P energy: -31.586 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -39.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -458.923649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.923649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.923649 (E_RNA) where: Base-Base interactions energy: -292.291 where: short stacking energy: -142.037 Base-Backbone interact. energy: -0.167 local terms energy: -166.465410 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -388.298265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.298265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.298265 (E_RNA) where: Base-Base interactions energy: -240.286 where: short stacking energy: -121.915 Base-Backbone interact. energy: -0.073 local terms energy: -147.938610 where: bonds (distance) C4'-P energy: -33.504 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -35.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -359.117511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.117511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.117511 (E_RNA) where: Base-Base interactions energy: -228.716 where: short stacking energy: -101.675 Base-Backbone interact. energy: 2.272 local terms energy: -132.673238 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -26.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -326.808350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.808350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.808350 (E_RNA) where: Base-Base interactions energy: -200.253 where: short stacking energy: -93.712 Base-Backbone interact. energy: -1.269 local terms energy: -125.285960 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -25.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -286.936886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.936886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.936886 (E_RNA) where: Base-Base interactions energy: -153.273 where: short stacking energy: -80.965 Base-Backbone interact. energy: -0.256 local terms energy: -133.407290 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -32.697 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -21.828 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: 8 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -290.164370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.164370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.164370 (E_RNA) where: Base-Base interactions energy: -155.172 where: short stacking energy: -71.983 Base-Backbone interact. energy: -0.447 local terms energy: -134.545958 where: bonds (distance) C4'-P energy: -30.804 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -22.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -284.347453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.347453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.347453 (E_RNA) where: Base-Base interactions energy: -170.208 where: short stacking energy: -88.994 Base-Backbone interact. energy: 0.636 local terms energy: -114.775027 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -18.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -200.517973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.517973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.517973 (E_RNA) where: Base-Base interactions energy: -110.651 where: short stacking energy: -61.149 Base-Backbone interact. energy: -0.881 local terms energy: -88.985623 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -15.562 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -8.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -135.357642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.357642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.357642 (E_RNA) where: Base-Base interactions energy: -55.025 where: short stacking energy: -44.953 Base-Backbone interact. energy: 0.819 local terms energy: -81.151142 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -7.202 tors. eta vs tors. theta energy: -2.701 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: 1, replica: 9 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -480.198595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.198595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.198595 (E_RNA) where: Base-Base interactions energy: -311.914 where: short stacking energy: -152.174 Base-Backbone interact. energy: -0.300 local terms energy: -167.984162 where: bonds (distance) C4'-P energy: -32.257 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -44.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -461.940872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.940872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.940872 (E_RNA) where: Base-Base interactions energy: -308.834 where: short stacking energy: -145.095 Base-Backbone interact. energy: -0.790 local terms energy: -152.315970 where: bonds (distance) C4'-P energy: -33.104 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -42.868 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: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -386.072886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.072886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.072886 (E_RNA) where: Base-Base interactions energy: -236.472 where: short stacking energy: -112.473 Base-Backbone interact. energy: -0.187 local terms energy: -149.414076 where: bonds (distance) C4'-P energy: -29.561 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -38.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -366.176260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.176260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.176260 (E_RNA) where: Base-Base interactions energy: -222.817 where: short stacking energy: -109.115 Base-Backbone interact. energy: -1.410 local terms energy: -141.948314 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -33.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -309.728665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.728665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.728665 (E_RNA) where: Base-Base interactions energy: -187.419 where: short stacking energy: -96.656 Base-Backbone interact. energy: 1.508 local terms energy: -123.817746 where: bonds (distance) C4'-P energy: -31.644 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -18.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -275.819503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.819503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.819503 (E_RNA) where: Base-Base interactions energy: -174.642 where: short stacking energy: -82.355 Base-Backbone interact. energy: 0.183 local terms energy: -101.360495 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -11.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -316.224283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.224283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.224283 (E_RNA) where: Base-Base interactions energy: -184.683 where: short stacking energy: -99.310 Base-Backbone interact. energy: -0.379 local terms energy: -131.162421 where: bonds (distance) C4'-P energy: -30.902 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -23.867 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: 50 Temperature: 1.250000 Total energy: -272.217902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.217902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.217902 (E_RNA) where: Base-Base interactions energy: -158.948 where: short stacking energy: -85.263 Base-Backbone interact. energy: -0.297 local terms energy: -112.973453 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -18.524 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: 9, replica: 6 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -222.723668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.723668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.723668 (E_RNA) where: Base-Base interactions energy: -130.450 where: short stacking energy: -64.302 Base-Backbone interact. energy: 0.837 local terms energy: -93.110481 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -14.097 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: 10, replica: 3 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -132.947060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.947060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.947060 (E_RNA) where: Base-Base interactions energy: -51.490 where: short stacking energy: -45.681 Base-Backbone interact. energy: -0.328 local terms energy: -81.128728 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -11.407 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: 1, replica: 9 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -450.583459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.583459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.583459 (E_RNA) where: Base-Base interactions energy: -293.038 where: short stacking energy: -145.043 Base-Backbone interact. energy: 0.844 local terms energy: -158.388821 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -39.628 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: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -465.652822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.652822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.652822 (E_RNA) where: Base-Base interactions energy: -317.760 where: short stacking energy: -125.356 Base-Backbone interact. energy: -0.713 local terms energy: -147.179752 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -40.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -373.887583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.887583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.887583 (E_RNA) where: Base-Base interactions energy: -231.753 where: short stacking energy: -122.428 Base-Backbone interact. energy: -0.555 local terms energy: -141.580406 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -38.076 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: 2 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -380.722824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.722824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.722824 (E_RNA) where: Base-Base interactions energy: -249.233 where: short stacking energy: -120.135 Base-Backbone interact. energy: -0.112 local terms energy: -131.378157 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -33.778 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -28.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -311.430299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.430299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.430299 (E_RNA) where: Base-Base interactions energy: -185.745 where: short stacking energy: -99.426 Base-Backbone interact. energy: -0.135 local terms energy: -125.550427 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -27.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -333.313189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.313189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.313189 (E_RNA) where: Base-Base interactions energy: -221.545 where: short stacking energy: -101.815 Base-Backbone interact. energy: 2.234 local terms energy: -114.002108 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -20.588 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: 51 Temperature: 1.200000 Total energy: -287.400613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.400613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.400613 (E_RNA) where: Base-Base interactions energy: -169.096 where: short stacking energy: -94.649 Base-Backbone interact. energy: -0.215 local terms energy: -118.089541 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -20.461 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: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -282.093536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.093536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.093536 (E_RNA) where: Base-Base interactions energy: -161.343 where: short stacking energy: -92.715 Base-Backbone interact. energy: -0.057 local terms energy: -120.693348 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -24.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -189.617290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.617290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.617290 (E_RNA) where: Base-Base interactions energy: -101.491 where: short stacking energy: -56.819 Base-Backbone interact. energy: 1.046 local terms energy: -89.172571 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -11.566 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: 10, replica: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -143.913967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.913967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.913967 (E_RNA) where: Base-Base interactions energy: -55.857 where: short stacking energy: -43.084 Base-Backbone interact. energy: 0.257 local terms energy: -88.313936 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: 0.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -480.092333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.092333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.092333 (E_RNA) where: Base-Base interactions energy: -327.721 where: short stacking energy: -154.045 Base-Backbone interact. energy: -0.978 local terms energy: -151.393538 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -28.201 tors. eta vs tors. theta energy: -42.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -461.241214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.241214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.241214 (E_RNA) where: Base-Base interactions energy: -306.727 where: short stacking energy: -150.856 Base-Backbone interact. energy: -0.130 local terms energy: -154.383893 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -47.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -392.100183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.100183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.100183 (E_RNA) where: Base-Base interactions energy: -239.415 where: short stacking energy: -125.726 Base-Backbone interact. energy: -0.444 local terms energy: -152.241127 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -35.738 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -37.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -361.240461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.240461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.240461 (E_RNA) where: Base-Base interactions energy: -222.626 where: short stacking energy: -110.305 Base-Backbone interact. energy: -0.770 local terms energy: -137.845339 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -33.167 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: 10 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -311.427552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.427552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.427552 (E_RNA) where: Base-Base interactions energy: -170.671 where: short stacking energy: -93.178 Base-Backbone interact. energy: 0.889 local terms energy: -141.644693 where: bonds (distance) C4'-P energy: -32.007 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -27.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -326.962943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.962943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.962943 (E_RNA) where: Base-Base interactions energy: -211.363 where: short stacking energy: -96.370 Base-Backbone interact. energy: -1.188 local terms energy: -114.412475 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -22.291 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: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -287.942945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.942945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.942945 (E_RNA) where: Base-Base interactions energy: -166.838 where: short stacking energy: -92.368 Base-Backbone interact. energy: -0.952 local terms energy: -120.152321 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -26.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -299.163338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.163338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.163338 (E_RNA) where: Base-Base interactions energy: -166.697 where: short stacking energy: -99.970 Base-Backbone interact. energy: -0.576 local terms energy: -131.890035 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -32.117 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -28.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -144.742760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.742760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.742760 (E_RNA) where: Base-Base interactions energy: -53.933 where: short stacking energy: -44.263 Base-Backbone interact. energy: -0.223 local terms energy: -90.587006 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -13.829 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: 10, replica: 6 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -140.821634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.821634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.821634 (E_RNA) where: Base-Base interactions energy: -65.271 where: short stacking energy: -37.633 Base-Backbone interact. energy: 2.290 local terms energy: -77.840131 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -9.471 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: 1, replica: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -475.943001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.943001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.943001 (E_RNA) where: Base-Base interactions energy: -314.336 where: short stacking energy: -136.520 Base-Backbone interact. energy: -0.542 local terms energy: -161.064853 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -33.238 flat angles C4'-P-C4' energy: -35.711 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -41.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -462.921092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.921092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.921092 (E_RNA) where: Base-Base interactions energy: -293.245 where: short stacking energy: -153.973 Base-Backbone interact. energy: -0.797 local terms energy: -168.879001 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -32.874 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -47.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -395.376653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.376653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.376653 (E_RNA) where: Base-Base interactions energy: -254.919 where: short stacking energy: -121.506 Base-Backbone interact. energy: -0.615 local terms energy: -139.842665 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -33.899 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: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -376.112996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.112996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.112996 (E_RNA) where: Base-Base interactions energy: -242.509 where: short stacking energy: -118.315 Base-Backbone interact. energy: -0.016 local terms energy: -133.587337 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -35.341 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: 10 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -322.001470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.001470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.001470 (E_RNA) where: Base-Base interactions energy: -186.696 where: short stacking energy: -99.700 Base-Backbone interact. energy: -0.455 local terms energy: -134.850922 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -35.363 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -21.758 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: 6, replica: 8 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -292.192320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.192320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.192320 (E_RNA) where: Base-Base interactions energy: -179.515 where: short stacking energy: -91.717 Base-Backbone interact. energy: -0.245 local terms energy: -112.432466 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -23.412 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: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -275.417969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.417969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.417969 (E_RNA) where: Base-Base interactions energy: -155.840 where: short stacking energy: -79.581 Base-Backbone interact. energy: 0.539 local terms energy: -120.116966 where: bonds (distance) C4'-P energy: -31.875 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -15.045 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: 7 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -291.208949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.208949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.208949 (E_RNA) where: Base-Base interactions energy: -173.117 where: short stacking energy: -97.365 Base-Backbone interact. energy: 0.364 local terms energy: -118.455580 where: bonds (distance) C4'-P energy: -34.147 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -15.095 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: 3 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -154.759442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.759442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.759442 (E_RNA) where: Base-Base interactions energy: -65.555 where: short stacking energy: -56.570 Base-Backbone interact. energy: 0.273 local terms energy: -89.477473 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -4.976 tors. eta vs tors. theta energy: -8.578 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: 10, replica: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -131.364210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.364210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.364210 (E_RNA) where: Base-Base interactions energy: -56.205 where: short stacking energy: -45.354 Base-Backbone interact. energy: 1.994 local terms energy: -77.153113 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -19.534 flat angles P-C4'-P energy: -13.274 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: 1, replica: 4 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -482.041380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.041380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.041380 (E_RNA) where: Base-Base interactions energy: -327.888 where: short stacking energy: -141.462 Base-Backbone interact. energy: -1.155 local terms energy: -152.997971 where: bonds (distance) C4'-P energy: -35.166 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -41.308 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: 9 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -471.538436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.538436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.538436 (E_RNA) where: Base-Base interactions energy: -301.467 where: short stacking energy: -157.580 Base-Backbone interact. energy: -0.112 local terms energy: -169.958876 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -37.687 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -48.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -389.684222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.684222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.684222 (E_RNA) where: Base-Base interactions energy: -247.731 where: short stacking energy: -117.775 Base-Backbone interact. energy: -0.101 local terms energy: -141.852014 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -33.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -383.824747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.824747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.824747 (E_RNA) where: Base-Base interactions energy: -237.761 where: short stacking energy: -119.587 Base-Backbone interact. energy: -0.053 local terms energy: -146.010812 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -35.193 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -36.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -325.158600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.158600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.158600 (E_RNA) where: Base-Base interactions energy: -200.678 where: short stacking energy: -112.222 Base-Backbone interact. energy: -0.325 local terms energy: -124.156133 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -32.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -295.894386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.894386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.894386 (E_RNA) where: Base-Base interactions energy: -164.094 where: short stacking energy: -83.467 Base-Backbone interact. energy: -0.605 local terms energy: -131.195421 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -32.984 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -20.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -259.599712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.599712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.599712 (E_RNA) where: Base-Base interactions energy: -170.319 where: short stacking energy: -77.724 Base-Backbone interact. energy: 1.517 local terms energy: -90.797967 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -10.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -218.182701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.182701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.182701 (E_RNA) where: Base-Base interactions energy: -110.272 where: short stacking energy: -66.591 Base-Backbone interact. energy: 1.322 local terms energy: -109.232732 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -10.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -140.392961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.392961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.392961 (E_RNA) where: Base-Base interactions energy: -45.769 where: short stacking energy: -45.498 Base-Backbone interact. energy: 0.355 local terms energy: -94.979358 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -15.832 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: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -171.220802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.220802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.220802 (E_RNA) where: Base-Base interactions energy: -80.936 where: short stacking energy: -43.519 Base-Backbone interact. energy: 1.879 local terms energy: -92.164029 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -1.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -471.691692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.691692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.691692 (E_RNA) where: Base-Base interactions energy: -324.318 where: short stacking energy: -139.930 Base-Backbone interact. energy: -1.685 local terms energy: -145.688126 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -41.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -472.362049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.362049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.362049 (E_RNA) where: Base-Base interactions energy: -306.419 where: short stacking energy: -164.952 Base-Backbone interact. energy: -0.000 local terms energy: -165.942122 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -28.153 tors. eta vs tors. theta energy: -47.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -420.129560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.129560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.129560 (E_RNA) where: Base-Base interactions energy: -270.486 where: short stacking energy: -119.903 Base-Backbone interact. energy: -0.089 local terms energy: -149.555296 where: bonds (distance) C4'-P energy: -30.927 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -38.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -360.299838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.299838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.299838 (E_RNA) where: Base-Base interactions energy: -229.896 where: short stacking energy: -96.509 Base-Backbone interact. energy: -0.253 local terms energy: -130.150483 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -26.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -323.091199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.091199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.091199 (E_RNA) where: Base-Base interactions energy: -186.643 where: short stacking energy: -99.593 Base-Backbone interact. energy: -0.283 local terms energy: -136.165386 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -26.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -298.542022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.542022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.542022 (E_RNA) where: Base-Base interactions energy: -180.023 where: short stacking energy: -99.718 Base-Backbone interact. energy: -0.007 local terms energy: -118.512416 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -27.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -271.454411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.454411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.454411 (E_RNA) where: Base-Base interactions energy: -165.407 where: short stacking energy: -75.514 Base-Backbone interact. energy: 0.387 local terms energy: -106.434381 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -14.615 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: 7 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -240.749739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.749739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.749739 (E_RNA) where: Base-Base interactions energy: -130.073 where: short stacking energy: -71.200 Base-Backbone interact. energy: -0.825 local terms energy: -109.851901 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -11.837 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: 6 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -151.519111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.519111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.519111 (E_RNA) where: Base-Base interactions energy: -68.712 where: short stacking energy: -45.402 Base-Backbone interact. energy: -1.590 local terms energy: -81.216223 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -19.299 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -0.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -204.118547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.118547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.118547 (E_RNA) where: Base-Base interactions energy: -120.004 where: short stacking energy: -71.226 Base-Backbone interact. energy: -0.491 local terms energy: -83.623825 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -15.483 flat angles P-C4'-P energy: -9.914 tors. eta vs tors. theta energy: -10.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -485.974152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.974152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.974152 (E_RNA) where: Base-Base interactions energy: -330.347 where: short stacking energy: -147.895 Base-Backbone interact. energy: -0.004 local terms energy: -155.623194 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -35.307 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -40.093 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: 9 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -463.990098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.990098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.990098 (E_RNA) where: Base-Base interactions energy: -295.782 where: short stacking energy: -149.798 Base-Backbone interact. energy: -0.689 local terms energy: -167.518801 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -36.860 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -47.526 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: 3, replica: 2 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -400.140991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.140991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.140991 (E_RNA) where: Base-Base interactions energy: -251.034 where: short stacking energy: -129.774 Base-Backbone interact. energy: -0.007 local terms energy: -149.099846 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -42.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -374.195589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.195589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.195589 (E_RNA) where: Base-Base interactions energy: -243.573 where: short stacking energy: -115.259 Base-Backbone interact. energy: -0.066 local terms energy: -130.555973 where: bonds (distance) C4'-P energy: -32.041 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -28.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -325.480177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.480177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.480177 (E_RNA) where: Base-Base interactions energy: -194.149 where: short stacking energy: -97.736 Base-Backbone interact. energy: -0.339 local terms energy: -130.992306 where: bonds (distance) C4'-P energy: -33.776 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -22.441 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: 10 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -301.442844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.442844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.442844 (E_RNA) where: Base-Base interactions energy: -171.012 where: short stacking energy: -91.299 Base-Backbone interact. energy: 0.095 local terms energy: -130.525366 where: bonds (distance) C4'-P energy: -31.697 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -22.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -276.016102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.016102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.016102 (E_RNA) where: Base-Base interactions energy: -160.319 where: short stacking energy: -81.120 Base-Backbone interact. energy: -0.403 local terms energy: -115.294180 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -17.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -242.443148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.443148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.443148 (E_RNA) where: Base-Base interactions energy: -141.360 where: short stacking energy: -70.251 Base-Backbone interact. energy: -1.086 local terms energy: -99.996500 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -10.099 tors. eta vs tors. theta energy: -10.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -150.230337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.230337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.230337 (E_RNA) where: Base-Base interactions energy: -53.505 where: short stacking energy: -49.709 Base-Backbone interact. energy: -0.329 local terms energy: -96.396311 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -17.700 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: 10, replica: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -138.858751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.858751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.858751 (E_RNA) where: Base-Base interactions energy: -56.109 where: short stacking energy: -46.553 Base-Backbone interact. energy: -0.508 local terms energy: -82.242397 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -17.949 flat angles P-C4'-P energy: -16.156 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: 1, replica: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -478.410804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.410804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.410804 (E_RNA) where: Base-Base interactions energy: -323.076 where: short stacking energy: -139.664 Base-Backbone interact. energy: -0.953 local terms energy: -154.381294 where: bonds (distance) C4'-P energy: -31.759 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -38.391 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: 9 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -468.650855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.650855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.650855 (E_RNA) where: Base-Base interactions energy: -306.134 where: short stacking energy: -147.787 Base-Backbone interact. energy: -0.626 local terms energy: -161.890962 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -46.292 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: 3, replica: 2 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -389.869168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.869168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.869168 (E_RNA) where: Base-Base interactions energy: -244.989 where: short stacking energy: -119.719 Base-Backbone interact. energy: -0.453 local terms energy: -144.427092 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -33.043 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -34.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -365.887063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.887063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.887063 (E_RNA) where: Base-Base interactions energy: -227.360 where: short stacking energy: -117.017 Base-Backbone interact. energy: -0.037 local terms energy: -138.489871 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -36.940 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: 8 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -295.181226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.181226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.181226 (E_RNA) where: Base-Base interactions energy: -165.592 where: short stacking energy: -92.543 Base-Backbone interact. energy: -0.357 local terms energy: -129.232212 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -25.791 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: 10 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -319.586678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.586678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.586678 (E_RNA) where: Base-Base interactions energy: -197.978 where: short stacking energy: -101.680 Base-Backbone interact. energy: -0.607 local terms energy: -121.001427 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -22.717 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: 7 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -306.768892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.768892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.768892 (E_RNA) where: Base-Base interactions energy: -195.967 where: short stacking energy: -88.290 Base-Backbone interact. energy: -0.613 local terms energy: -110.188872 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -16.962 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: 8, replica: 1 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -224.962247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.962247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.962247 (E_RNA) where: Base-Base interactions energy: -128.090 where: short stacking energy: -71.248 Base-Backbone interact. energy: 0.534 local terms energy: -97.406094 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -15.968 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -13.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -152.921105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.921105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.921105 (E_RNA) where: Base-Base interactions energy: -53.318 where: short stacking energy: -43.721 Base-Backbone interact. energy: -0.442 local terms energy: -99.160687 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -3.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -168.021569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.021569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.021569 (E_RNA) where: Base-Base interactions energy: -89.434 where: short stacking energy: -40.687 Base-Backbone interact. energy: 1.905 local terms energy: -80.492991 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -19.192 flat angles P-C4'-P energy: -15.729 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: 1, replica: 9 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -470.758731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.758731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.758731 (E_RNA) where: Base-Base interactions energy: -301.013 where: short stacking energy: -150.238 Base-Backbone interact. energy: -0.062 local terms energy: -169.683152 where: bonds (distance) C4'-P energy: -32.322 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -37.530 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -472.612831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.612831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.612831 (E_RNA) where: Base-Base interactions energy: -312.168 where: short stacking energy: -133.656 Base-Backbone interact. energy: 0.276 local terms energy: -160.721044 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -44.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -391.952527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.952527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.952527 (E_RNA) where: Base-Base interactions energy: -252.319 where: short stacking energy: -134.256 Base-Backbone interact. energy: -0.165 local terms energy: -139.468475 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -33.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -389.007906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.007906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.007906 (E_RNA) where: Base-Base interactions energy: -245.885 where: short stacking energy: -129.306 Base-Backbone interact. energy: -0.099 local terms energy: -143.023960 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -33.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -325.767457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.767457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.767457 (E_RNA) where: Base-Base interactions energy: -196.476 where: short stacking energy: -100.490 Base-Backbone interact. energy: -0.355 local terms energy: -128.936531 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -20.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -290.672377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.672377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.672377 (E_RNA) where: Base-Base interactions energy: -167.695 where: short stacking energy: -92.456 Base-Backbone interact. energy: -1.235 local terms energy: -121.741702 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -21.162 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: 7 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -289.859778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.859778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.859778 (E_RNA) where: Base-Base interactions energy: -179.097 where: short stacking energy: -93.961 Base-Backbone interact. energy: 0.830 local terms energy: -111.592110 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -21.686 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -27.104 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: 58 Temperature: 1.250000 Total energy: -212.009742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.009742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.009742 (E_RNA) where: Base-Base interactions energy: -100.226 where: short stacking energy: -56.780 Base-Backbone interact. energy: -1.358 local terms energy: -110.426023 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -14.483 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: 9, replica: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -188.270806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.270806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.270806 (E_RNA) where: Base-Base interactions energy: -99.663 where: short stacking energy: -29.881 Base-Backbone interact. energy: -0.176 local terms energy: -88.432289 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: 4.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -142.835404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.835404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.835404 (E_RNA) where: Base-Base interactions energy: -57.439 where: short stacking energy: -29.517 Base-Backbone interact. energy: 0.545 local terms energy: -85.941440 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -22.693 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: 5.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -486.709029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.709029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.709029 (E_RNA) where: Base-Base interactions energy: -321.181 where: short stacking energy: -156.950 Base-Backbone interact. energy: 0.443 local terms energy: -165.971304 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -31.448 flat angles C4'-P-C4' energy: -35.694 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -484.454166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.454166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.454166 (E_RNA) where: Base-Base interactions energy: -322.569 where: short stacking energy: -141.543 Base-Backbone interact. energy: -0.748 local terms energy: -161.136922 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -36.827 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -44.196 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: 59 Temperature: 1.000000 Total energy: -385.242147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.242147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.242147 (E_RNA) where: Base-Base interactions energy: -236.143 where: short stacking energy: -120.988 Base-Backbone interact. energy: -0.684 local terms energy: -148.415071 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -38.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -373.524972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.524972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.524972 (E_RNA) where: Base-Base interactions energy: -234.734 where: short stacking energy: -125.365 Base-Backbone interact. energy: -0.138 local terms energy: -138.653209 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -37.130 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: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -327.620367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.620367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.620367 (E_RNA) where: Base-Base interactions energy: -202.091 where: short stacking energy: -109.928 Base-Backbone interact. energy: -0.356 local terms energy: -125.173804 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -29.718 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: 7 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -309.721571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.721571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.721571 (E_RNA) where: Base-Base interactions energy: -193.464 where: short stacking energy: -105.446 Base-Backbone interact. energy: 0.208 local terms energy: -116.465225 where: bonds (distance) C4'-P energy: -15.627 bonds (distance) P-C4' energy: -17.359 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -32.648 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: 7, replica: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -272.242270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.242270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.242270 (E_RNA) where: Base-Base interactions energy: -151.059 where: short stacking energy: -83.490 Base-Backbone interact. energy: -0.088 local terms energy: -121.095131 where: bonds (distance) C4'-P energy: -32.079 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -21.545 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: 59 Temperature: 1.250000 Total energy: -214.414401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.414401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.414401 (E_RNA) where: Base-Base interactions energy: -121.690 where: short stacking energy: -70.911 Base-Backbone interact. energy: -0.250 local terms energy: -92.474682 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -4.051 tors. eta vs tors. theta energy: -15.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -140.547994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.547994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.547994 (E_RNA) where: Base-Base interactions energy: -41.149 where: short stacking energy: -29.946 Base-Backbone interact. energy: -0.455 local terms energy: -98.943468 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -2.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -138.228018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.228018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.228018 (E_RNA) where: Base-Base interactions energy: -49.538 where: short stacking energy: -45.472 Base-Backbone interact. energy: -0.171 local terms energy: -88.519114 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -18.221 flat angles P-C4'-P energy: -8.828 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: 1, replica: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -484.548821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.548821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.548821 (E_RNA) where: Base-Base interactions energy: -325.206 where: short stacking energy: -145.176 Base-Backbone interact. energy: -0.496 local terms energy: -158.846863 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -34.814 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -43.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -469.047276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.047276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.047276 (E_RNA) where: Base-Base interactions energy: -309.375 where: short stacking energy: -158.277 Base-Backbone interact. energy: -0.102 local terms energy: -159.570573 where: bonds (distance) C4'-P energy: -31.859 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -48.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -394.390527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.390527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.390527 (E_RNA) where: Base-Base interactions energy: -244.621 where: short stacking energy: -132.495 Base-Backbone interact. energy: -0.364 local terms energy: -149.405426 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -38.881 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: 4, replica: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -385.923939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.923939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.923939 (E_RNA) where: Base-Base interactions energy: -233.205 where: short stacking energy: -114.455 Base-Backbone interact. energy: -0.700 local terms energy: -152.018242 where: bonds (distance) C4'-P energy: -30.686 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -34.866 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: 5, replica: 7 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -316.370588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.370588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.370588 (E_RNA) where: Base-Base interactions energy: -193.620 where: short stacking energy: -108.481 Base-Backbone interact. energy: -0.494 local terms energy: -122.256955 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -26.414 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: 6, replica: 10 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -314.861852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.861852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.861852 (E_RNA) where: Base-Base interactions energy: -189.822 where: short stacking energy: -93.990 Base-Backbone interact. energy: -0.456 local terms energy: -124.584431 where: bonds (distance) C4'-P energy: -30.299 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -24.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -248.236200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.236200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.236200 (E_RNA) where: Base-Base interactions energy: -139.333 where: short stacking energy: -93.167 Base-Backbone interact. energy: 0.856 local terms energy: -109.758990 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -15.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -260.360635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.360635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.360635 (E_RNA) where: Base-Base interactions energy: -159.054 where: short stacking energy: -79.003 Base-Backbone interact. energy: -0.358 local terms energy: -100.948773 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -3.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -144.351983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.351983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.351983 (E_RNA) where: Base-Base interactions energy: -49.523 where: short stacking energy: -43.659 Base-Backbone interact. energy: -0.748 local terms energy: -94.081320 where: bonds (distance) C4'-P energy: -29.694 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: 1.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -137.401767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.401767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.401767 (E_RNA) where: Base-Base interactions energy: -47.362 where: short stacking energy: -39.457 Base-Backbone interact. energy: -0.719 local terms energy: -89.321455 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -20.855 flat angles P-C4'-P energy: -17.268 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: 1, replica: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -475.052747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.052747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.052747 (E_RNA) where: Base-Base interactions energy: -320.966 where: short stacking energy: -147.767 Base-Backbone interact. energy: -0.952 local terms energy: -153.134956 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -47.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -455.191986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.191986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.191986 (E_RNA) where: Base-Base interactions energy: -302.112 where: short stacking energy: -155.207 Base-Backbone interact. energy: -0.090 local terms energy: -152.990055 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -47.318 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: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -387.757445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.757445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.757445 (E_RNA) where: Base-Base interactions energy: -242.533 where: short stacking energy: -125.789 Base-Backbone interact. energy: -0.294 local terms energy: -144.929748 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -42.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -371.226452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.226452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.226452 (E_RNA) where: Base-Base interactions energy: -242.132 where: short stacking energy: -126.565 Base-Backbone interact. energy: -0.139 local terms energy: -128.955217 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -34.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -326.668986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.668986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.668986 (E_RNA) where: Base-Base interactions energy: -201.103 where: short stacking energy: -102.819 Base-Backbone interact. energy: 1.269 local terms energy: -126.835384 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -26.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -307.356055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.356055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.356055 (E_RNA) where: Base-Base interactions energy: -174.832 where: short stacking energy: -97.402 Base-Backbone interact. energy: -0.014 local terms energy: -132.510696 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -30.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -221.841814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.841814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.841814 (E_RNA) where: Base-Base interactions energy: -125.704 where: short stacking energy: -76.724 Base-Backbone interact. energy: -0.367 local terms energy: -95.770408 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -10.288 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: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -286.893941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.893941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.893941 (E_RNA) where: Base-Base interactions energy: -165.925 where: short stacking energy: -74.688 Base-Backbone interact. energy: 0.068 local terms energy: -121.036882 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -12.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -163.008818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.008818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.008818 (E_RNA) where: Base-Base interactions energy: -61.550 where: short stacking energy: -33.554 Base-Backbone interact. energy: -1.436 local terms energy: -100.023291 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -1.278 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: 6 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -135.976275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.976275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.976275 (E_RNA) where: Base-Base interactions energy: -39.190 where: short stacking energy: -37.852 Base-Backbone interact. energy: -0.798 local terms energy: -95.988974 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -21.883 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: 9 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -462.169865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.169865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.169865 (E_RNA) where: Base-Base interactions energy: -296.570 where: short stacking energy: -149.089 Base-Backbone interact. energy: -0.031 local terms energy: -165.568689 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -34.383 flat angles C4'-P-C4' energy: -35.831 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -46.494 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: 2, replica: 4 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -476.377116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.377116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.377116 (E_RNA) where: Base-Base interactions energy: -328.276 where: short stacking energy: -146.422 Base-Backbone interact. energy: -0.815 local terms energy: -147.286106 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -43.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -380.301454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.301454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.301454 (E_RNA) where: Base-Base interactions energy: -255.290 where: short stacking energy: -124.464 Base-Backbone interact. energy: -0.089 local terms energy: -124.922325 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -19.043 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -33.073 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: 5 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -372.597270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.597270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.597270 (E_RNA) where: Base-Base interactions energy: -236.281 where: short stacking energy: -117.840 Base-Backbone interact. energy: -0.074 local terms energy: -136.242407 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -37.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -304.659880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.659880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.659880 (E_RNA) where: Base-Base interactions energy: -182.444 where: short stacking energy: -107.720 Base-Backbone interact. energy: -1.051 local terms energy: -121.165216 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -25.995 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: 7 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -313.423069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.423069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.423069 (E_RNA) where: Base-Base interactions energy: -193.345 where: short stacking energy: -89.311 Base-Backbone interact. energy: -0.800 local terms energy: -119.277985 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -18.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -297.919905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.919905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.919905 (E_RNA) where: Base-Base interactions energy: -182.116 where: short stacking energy: -97.022 Base-Backbone interact. energy: -0.204 local terms energy: -115.599746 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -23.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -196.613832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.613832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.613832 (E_RNA) where: Base-Base interactions energy: -90.669 where: short stacking energy: -69.706 Base-Backbone interact. energy: -0.336 local terms energy: -105.609288 where: bonds (distance) C4'-P energy: -32.810 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -21.821 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -8.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -143.546588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.546588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.546588 (E_RNA) where: Base-Base interactions energy: -50.942 where: short stacking energy: -38.418 Base-Backbone interact. energy: 0.755 local terms energy: -93.359944 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -0.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -160.541160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.541160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.541160 (E_RNA) where: Base-Base interactions energy: -52.720 where: short stacking energy: -42.548 Base-Backbone interact. energy: -0.316 local terms energy: -107.505240 where: bonds (distance) C4'-P energy: -28.795 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -7.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -470.786394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.786394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.786394 (E_RNA) where: Base-Base interactions energy: -302.921 where: short stacking energy: -150.822 Base-Backbone interact. energy: -0.077 local terms energy: -167.789108 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -36.023 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: -47.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -482.023984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.023984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.023984 (E_RNA) where: Base-Base interactions energy: -315.109 where: short stacking energy: -141.428 Base-Backbone interact. energy: -0.449 local terms energy: -166.466174 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -32.493 flat angles C4'-P-C4' energy: -35.357 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -43.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -389.253150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.253150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.253150 (E_RNA) where: Base-Base interactions energy: -249.312 where: short stacking energy: -125.231 Base-Backbone interact. energy: 0.363 local terms energy: -140.303948 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -39.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -361.807957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.807957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.807957 (E_RNA) where: Base-Base interactions energy: -220.785 where: short stacking energy: -106.494 Base-Backbone interact. energy: -0.213 local terms energy: -140.810859 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -32.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -311.208978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.208978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.208978 (E_RNA) where: Base-Base interactions energy: -199.629 where: short stacking energy: -95.650 Base-Backbone interact. energy: 0.261 local terms energy: -111.841435 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -26.001 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: 8 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -313.739384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.739384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.739384 (E_RNA) where: Base-Base interactions energy: -199.566 where: short stacking energy: -107.637 Base-Backbone interact. energy: 0.447 local terms energy: -114.621034 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -24.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -309.893511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.893511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.893511 (E_RNA) where: Base-Base interactions energy: -179.040 where: short stacking energy: -96.519 Base-Backbone interact. energy: -1.150 local terms energy: -129.703744 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -26.370 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: 6 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -159.728342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.728342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.728342 (E_RNA) where: Base-Base interactions energy: -57.812 where: short stacking energy: -53.139 Base-Backbone interact. energy: 0.485 local terms energy: -102.401409 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -5.662 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: 63 Temperature: 1.300000 Total energy: -140.904129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.904129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.904129 (E_RNA) where: Base-Base interactions energy: -58.993 where: short stacking energy: -41.476 Base-Backbone interact. energy: 1.272 local terms energy: -83.182912 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -32.536 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -5.429 tors. eta vs tors. theta energy: 4.496 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: 63 Temperature: 1.350000 Total energy: -143.334838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.334838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.334838 (E_RNA) where: Base-Base interactions energy: -67.935 where: short stacking energy: -48.650 Base-Backbone interact. energy: 3.323 local terms energy: -78.723163 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: 0.812 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: 1, replica: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -491.007465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.007465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.007465 (E_RNA) where: Base-Base interactions energy: -330.115 where: short stacking energy: -143.755 Base-Backbone interact. energy: -0.849 local terms energy: -160.043984 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -33.150 flat angles C4'-P-C4' energy: -37.183 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -39.557 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: 64 Temperature: 0.950000 Total energy: -465.624802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.624802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.624802 (E_RNA) where: Base-Base interactions energy: -296.139 where: short stacking energy: -150.479 Base-Backbone interact. energy: -0.779 local terms energy: -168.706869 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -33.289 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -378.919356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.919356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.919356 (E_RNA) where: Base-Base interactions energy: -239.872 where: short stacking energy: -120.504 Base-Backbone interact. energy: -0.043 local terms energy: -139.003760 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -33.865 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: 4, replica: 2 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -368.601476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.601476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.601476 (E_RNA) where: Base-Base interactions energy: -239.482 where: short stacking energy: -112.292 Base-Backbone interact. energy: -0.647 local terms energy: -128.472461 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -26.714 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: 5, replica: 10 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -305.393418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.393418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.393418 (E_RNA) where: Base-Base interactions energy: -186.166 where: short stacking energy: -91.622 Base-Backbone interact. energy: -0.623 local terms energy: -118.603982 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -23.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -303.857931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.857931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.857931 (E_RNA) where: Base-Base interactions energy: -179.233 where: short stacking energy: -96.932 Base-Backbone interact. energy: 0.851 local terms energy: -125.475049 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -24.907 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: 7, replica: 7 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -307.059158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.059158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.059158 (E_RNA) where: Base-Base interactions energy: -176.816 where: short stacking energy: -93.534 Base-Backbone interact. energy: -0.300 local terms energy: -129.943497 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -27.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -159.457239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.457239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.457239 (E_RNA) where: Base-Base interactions energy: -68.698 where: short stacking energy: -57.346 Base-Backbone interact. energy: 2.122 local terms energy: -92.880961 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -2.036 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: 1 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -144.860387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.860387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.860387 (E_RNA) where: Base-Base interactions energy: -66.787 where: short stacking energy: -47.556 Base-Backbone interact. energy: -0.340 local terms energy: -77.733225 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -20.537 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -4.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -140.024672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.024672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.024672 (E_RNA) where: Base-Base interactions energy: -59.376 where: short stacking energy: -46.700 Base-Backbone interact. energy: -1.619 local terms energy: -79.030117 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -21.125 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: 2.424 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: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -490.969781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.969781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.969781 (E_RNA) where: Base-Base interactions energy: -325.913 where: short stacking energy: -143.710 Base-Backbone interact. energy: -0.327 local terms energy: -164.730161 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -35.099 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -43.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -459.324079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.324079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.324079 (E_RNA) where: Base-Base interactions energy: -298.551 where: short stacking energy: -149.229 Base-Backbone interact. energy: -0.011 local terms energy: -160.762810 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -392.970230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.970230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.970230 (E_RNA) where: Base-Base interactions energy: -246.717 where: short stacking energy: -123.221 Base-Backbone interact. energy: -0.044 local terms energy: -146.209360 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -33.976 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -39.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -388.010877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.010877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.010877 (E_RNA) where: Base-Base interactions energy: -248.309 where: short stacking energy: -117.700 Base-Backbone interact. energy: 1.782 local terms energy: -141.484446 where: bonds (distance) C4'-P energy: -30.782 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -31.705 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: 10 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -304.138393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.138393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.138393 (E_RNA) where: Base-Base interactions energy: -195.938 where: short stacking energy: -107.974 Base-Backbone interact. energy: -0.254 local terms energy: -107.945638 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -20.551 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -22.809 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: 6, replica: 7 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -309.102463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.102463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.102463 (E_RNA) where: Base-Base interactions energy: -182.825 where: short stacking energy: -106.635 Base-Backbone interact. energy: -0.091 local terms energy: -126.187180 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -28.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -297.915165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.915165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.915165 (E_RNA) where: Base-Base interactions energy: -173.938 where: short stacking energy: -92.278 Base-Backbone interact. energy: -0.244 local terms energy: -123.733550 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -26.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -149.284199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.284199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.284199 (E_RNA) where: Base-Base interactions energy: -53.508 where: short stacking energy: -47.277 Base-Backbone interact. energy: -0.602 local terms energy: -95.174058 where: bonds (distance) C4'-P energy: -30.964 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -0.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -136.199346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.199346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.199346 (E_RNA) where: Base-Base interactions energy: -54.654 where: short stacking energy: -46.667 Base-Backbone interact. energy: 3.828 local terms energy: -85.374021 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -15.888 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: 10, replica: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -136.162478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.162478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.162478 (E_RNA) where: Base-Base interactions energy: -58.830 where: short stacking energy: -46.147 Base-Backbone interact. energy: 2.519 local terms energy: -79.851769 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -12.652 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -0.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -482.487368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.487368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.487368 (E_RNA) where: Base-Base interactions energy: -316.764 where: short stacking energy: -156.311 Base-Backbone interact. energy: -0.740 local terms energy: -164.983020 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -46.104 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: 2, replica: 4 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -461.514283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.514283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.514283 (E_RNA) where: Base-Base interactions energy: -308.440 where: short stacking energy: -145.015 Base-Backbone interact. energy: -0.267 local terms energy: -152.806844 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -37.185 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -39.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -379.065618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.065618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.065618 (E_RNA) where: Base-Base interactions energy: -237.774 where: short stacking energy: -114.258 Base-Backbone interact. energy: -0.164 local terms energy: -141.127375 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -28.244 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: 4, replica: 2 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -365.677355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.677355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.677355 (E_RNA) where: Base-Base interactions energy: -229.464 where: short stacking energy: -122.079 Base-Backbone interact. energy: 0.761 local terms energy: -136.974471 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -31.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -323.235526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.235526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.235526 (E_RNA) where: Base-Base interactions energy: -188.551 where: short stacking energy: -110.599 Base-Backbone interact. energy: -0.266 local terms energy: -134.418448 where: bonds (distance) C4'-P energy: -31.723 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -26.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -307.778707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.778707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.778707 (E_RNA) where: Base-Base interactions energy: -186.078 where: short stacking energy: -87.363 Base-Backbone interact. energy: -0.138 local terms energy: -121.563395 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -24.159 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: 8 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -292.055629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.055629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.055629 (E_RNA) where: Base-Base interactions energy: -173.497 where: short stacking energy: -93.953 Base-Backbone interact. energy: -0.564 local terms energy: -117.994580 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -21.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -162.856926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.856926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.856926 (E_RNA) where: Base-Base interactions energy: -85.162 where: short stacking energy: -50.409 Base-Backbone interact. energy: -0.156 local terms energy: -77.539569 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -0.701 tors. eta vs tors. theta energy: -5.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -140.071081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.071081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.071081 (E_RNA) where: Base-Base interactions energy: -54.908 where: short stacking energy: -28.495 Base-Backbone interact. energy: 2.667 local terms energy: -87.830282 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -35.362 flat angles C4'-P-C4' energy: -23.183 flat angles P-C4'-P energy: -7.829 tors. eta vs tors. theta energy: 3.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -142.192016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.192016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.192016 (E_RNA) where: Base-Base interactions energy: -56.044 where: short stacking energy: -43.611 Base-Backbone interact. energy: 1.890 local terms energy: -88.037739 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -16.929 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: 1, replica: 9 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -459.457547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.457547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.457547 (E_RNA) where: Base-Base interactions energy: -307.284 where: short stacking energy: -148.592 Base-Backbone interact. energy: -0.675 local terms energy: -151.499292 where: bonds (distance) C4'-P energy: -29.677 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -42.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -464.092517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.092517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.092517 (E_RNA) where: Base-Base interactions energy: -300.932 where: short stacking energy: -142.226 Base-Backbone interact. energy: -0.229 local terms energy: -162.931591 where: bonds (distance) C4'-P energy: -31.242 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -35.781 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -42.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -404.170333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.170333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.170333 (E_RNA) where: Base-Base interactions energy: -265.540 where: short stacking energy: -120.562 Base-Backbone interact. energy: -0.843 local terms energy: -137.787145 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -32.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -380.084695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.084695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.084695 (E_RNA) where: Base-Base interactions energy: -236.402 where: short stacking energy: -106.867 Base-Backbone interact. energy: -0.177 local terms energy: -143.505081 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -27.204 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: 7 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -333.436281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.436281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.436281 (E_RNA) where: Base-Base interactions energy: -209.884 where: short stacking energy: -120.040 Base-Backbone interact. energy: -0.283 local terms energy: -123.268489 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -30.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -309.649252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.649252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.649252 (E_RNA) where: Base-Base interactions energy: -190.471 where: short stacking energy: -88.166 Base-Backbone interact. energy: 0.550 local terms energy: -119.728558 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -20.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -289.154833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.154833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.154833 (E_RNA) where: Base-Base interactions energy: -176.258 where: short stacking energy: -78.422 Base-Backbone interact. energy: -0.919 local terms energy: -111.978267 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -14.342 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: 3 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -157.373865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.373865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.373865 (E_RNA) where: Base-Base interactions energy: -65.010 where: short stacking energy: -39.780 Base-Backbone interact. energy: 0.130 local terms energy: -92.493864 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -21.591 flat angles P-C4'-P energy: -19.986 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: 67 Temperature: 1.300000 Total energy: -162.149363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.149363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.149363 (E_RNA) where: Base-Base interactions energy: -70.633 where: short stacking energy: -30.282 Base-Backbone interact. energy: -0.701 local terms energy: -90.814972 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -2.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -135.646013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.646013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.646013 (E_RNA) where: Base-Base interactions energy: -37.949 where: short stacking energy: -31.399 Base-Backbone interact. energy: 0.742 local terms energy: -98.439149 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -19.897 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -1.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -475.084734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.084734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.084734 (E_RNA) where: Base-Base interactions energy: -316.644 where: short stacking energy: -158.885 Base-Backbone interact. energy: -0.676 local terms energy: -157.764116 where: bonds (distance) C4'-P energy: -31.978 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -44.286 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: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -450.017767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.017767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.017767 (E_RNA) where: Base-Base interactions energy: -302.623 where: short stacking energy: -130.902 Base-Backbone interact. energy: -0.868 local terms energy: -146.527488 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -37.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -390.925815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.925815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.925815 (E_RNA) where: Base-Base interactions energy: -242.477 where: short stacking energy: -127.889 Base-Backbone interact. energy: -0.443 local terms energy: -148.005926 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -33.706 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: 4, replica: 2 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -374.238832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.238832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.238832 (E_RNA) where: Base-Base interactions energy: -236.256 where: short stacking energy: -115.271 Base-Backbone interact. energy: -1.182 local terms energy: -136.801082 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -35.460 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: 5, replica: 8 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -318.200153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.200153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.200153 (E_RNA) where: Base-Base interactions energy: -188.550 where: short stacking energy: -98.496 Base-Backbone interact. energy: -0.092 local terms energy: -129.558445 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -32.980 flat angles C4'-P-C4' energy: -22.902 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -25.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -295.784040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.784040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.784040 (E_RNA) where: Base-Base interactions energy: -173.962 where: short stacking energy: -93.337 Base-Backbone interact. energy: 0.889 local terms energy: -122.710959 where: bonds (distance) C4'-P energy: -32.832 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -20.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -321.330193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.330193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.330193 (E_RNA) where: Base-Base interactions energy: -206.218 where: short stacking energy: -81.554 Base-Backbone interact. energy: -1.474 local terms energy: -113.637586 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -17.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -160.564992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.564992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.564992 (E_RNA) where: Base-Base interactions energy: -57.412 where: short stacking energy: -44.867 Base-Backbone interact. energy: -0.483 local terms energy: -102.670365 where: bonds (distance) C4'-P energy: -30.814 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -18.495 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: 9, replica: 6 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -159.046386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.046386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.046386 (E_RNA) where: Base-Base interactions energy: -63.000 where: short stacking energy: -52.687 Base-Backbone interact. energy: -0.524 local terms energy: -95.522292 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -7.984 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: 1 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -136.948652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.948652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.948652 (E_RNA) where: Base-Base interactions energy: -53.970 where: short stacking energy: -45.449 Base-Backbone interact. energy: 1.394 local terms energy: -84.372406 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -12.908 flat angles P-C4'-P energy: -15.523 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: 9 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -460.668811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.668811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.668811 (E_RNA) where: Base-Base interactions energy: -305.060 where: short stacking energy: -157.564 Base-Backbone interact. energy: 1.659 local terms energy: -157.267892 where: bonds (distance) C4'-P energy: -31.760 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -49.595 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: 2, replica: 4 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -456.390723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.390723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.390723 (E_RNA) where: Base-Base interactions energy: -302.280 where: short stacking energy: -136.345 Base-Backbone interact. energy: -0.321 local terms energy: -153.790383 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -38.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -417.819405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.819405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.819405 (E_RNA) where: Base-Base interactions energy: -269.681 where: short stacking energy: -131.861 Base-Backbone interact. energy: 0.057 local terms energy: -148.195662 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -28.039 tors. eta vs tors. theta energy: -35.165 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: 69 Temperature: 1.050000 Total energy: -400.023741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.023741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.023741 (E_RNA) where: Base-Base interactions energy: -261.993 where: short stacking energy: -126.280 Base-Backbone interact. energy: -0.441 local terms energy: -137.590130 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -38.423 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: 8 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -328.566942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.566942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.566942 (E_RNA) where: Base-Base interactions energy: -198.324 where: short stacking energy: -101.276 Base-Backbone interact. energy: -0.200 local terms energy: -130.042821 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -22.713 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: 10 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -333.892390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.892390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.892390 (E_RNA) where: Base-Base interactions energy: -214.902 where: short stacking energy: -96.389 Base-Backbone interact. energy: 1.206 local terms energy: -120.195718 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -25.306 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: 7 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -259.929660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.929660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.929660 (E_RNA) where: Base-Base interactions energy: -151.959 where: short stacking energy: -72.530 Base-Backbone interact. energy: -1.487 local terms energy: -106.483172 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -10.412 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: 69 Temperature: 1.250000 Total energy: -167.314761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.314761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.314761 (E_RNA) where: Base-Base interactions energy: -61.101 where: short stacking energy: -40.835 Base-Backbone interact. energy: -0.229 local terms energy: -105.984650 where: bonds (distance) C4'-P energy: -29.735 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -13.415 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: 9, replica: 6 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -145.141278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.141278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.141278 (E_RNA) where: Base-Base interactions energy: -55.027 where: short stacking energy: -51.043 Base-Backbone interact. energy: 0.133 local terms energy: -90.247695 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -33.188 flat angles C4'-P-C4' energy: -16.022 flat angles P-C4'-P energy: -18.157 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: 10, replica: 1 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -129.004488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.004488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.004488 (E_RNA) where: Base-Base interactions energy: -44.765 where: short stacking energy: -40.095 Base-Backbone interact. energy: 0.682 local terms energy: -84.921640 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: 1.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -481.871526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.871526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.871526 (E_RNA) where: Base-Base interactions energy: -329.723 where: short stacking energy: -142.622 Base-Backbone interact. energy: -0.731 local terms energy: -151.417779 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -38.012 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: 2, replica: 9 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -458.170867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.170867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.170867 (E_RNA) where: Base-Base interactions energy: -290.212 where: short stacking energy: -153.110 Base-Backbone interact. energy: -0.622 local terms energy: -167.336330 where: bonds (distance) C4'-P energy: -33.291 bonds (distance) P-C4' energy: -31.771 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -425.469534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.469534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.469534 (E_RNA) where: Base-Base interactions energy: -283.454 where: short stacking energy: -130.726 Base-Backbone interact. energy: -0.678 local terms energy: -141.336862 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -39.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -390.546696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.546696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.546696 (E_RNA) where: Base-Base interactions energy: -255.385 where: short stacking energy: -122.252 Base-Backbone interact. energy: -0.373 local terms energy: -134.788512 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -33.383 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: 5, replica: 10 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -317.131418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.131418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.131418 (E_RNA) where: Base-Base interactions energy: -202.172 where: short stacking energy: -103.872 Base-Backbone interact. energy: -0.203 local terms energy: -114.756139 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -11.799 tors. eta vs tors. theta energy: -19.286 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: 8 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -314.815230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.815230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.815230 (E_RNA) where: Base-Base interactions energy: -182.551 where: short stacking energy: -108.081 Base-Backbone interact. energy: -0.058 local terms energy: -132.206566 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -29.237 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: 7 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -299.605616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.605616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.605616 (E_RNA) where: Base-Base interactions energy: -185.466 where: short stacking energy: -96.076 Base-Backbone interact. energy: 0.967 local terms energy: -115.107396 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -19.682 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: 8, replica: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -148.821519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.821519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.821519 (E_RNA) where: Base-Base interactions energy: -53.985 where: short stacking energy: -48.820 Base-Backbone interact. energy: 0.818 local terms energy: -95.655340 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -12.183 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: 9, replica: 6 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -140.250256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.250256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.250256 (E_RNA) where: Base-Base interactions energy: -56.330 where: short stacking energy: -53.592 Base-Backbone interact. energy: 0.694 local terms energy: -84.614166 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -17.274 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -8.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -137.180086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.180086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.180086 (E_RNA) where: Base-Base interactions energy: -49.456 where: short stacking energy: -45.666 Base-Backbone interact. energy: 1.114 local terms energy: -88.838532 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -8.809 tors. eta vs tors. theta energy: -6.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -481.560094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.560094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.560094 (E_RNA) where: Base-Base interactions energy: -318.700 where: short stacking energy: -138.413 Base-Backbone interact. energy: -0.405 local terms energy: -162.455523 where: bonds (distance) C4'-P energy: -32.690 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -38.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -477.273146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.273146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.273146 (E_RNA) where: Base-Base interactions energy: -308.467 where: short stacking energy: -162.696 Base-Backbone interact. energy: -0.349 local terms energy: -168.457157 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -33.339 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -51.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -401.078198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.078198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.078198 (E_RNA) where: Base-Base interactions energy: -259.745 where: short stacking energy: -122.811 Base-Backbone interact. energy: -0.264 local terms energy: -141.069634 where: bonds (distance) C4'-P energy: -34.339 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -35.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -370.381335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.381335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.381335 (E_RNA) where: Base-Base interactions energy: -235.214 where: short stacking energy: -120.624 Base-Backbone interact. energy: -0.411 local terms energy: -134.756212 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -32.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -344.824231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.824231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.824231 (E_RNA) where: Base-Base interactions energy: -226.586 where: short stacking energy: -100.307 Base-Backbone interact. energy: -0.486 local terms energy: -117.752728 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -30.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -326.452536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.452536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.452536 (E_RNA) where: Base-Base interactions energy: -196.072 where: short stacking energy: -90.539 Base-Backbone interact. energy: -0.386 local terms energy: -129.994449 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -23.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -302.651843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.651843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.651843 (E_RNA) where: Base-Base interactions energy: -178.059 where: short stacking energy: -86.336 Base-Backbone interact. energy: -0.274 local terms energy: -124.318702 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -27.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -154.281286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.281286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.281286 (E_RNA) where: Base-Base interactions energy: -62.188 where: short stacking energy: -44.203 Base-Backbone interact. energy: -0.318 local terms energy: -91.775715 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -1.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -150.197166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.197166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.197166 (E_RNA) where: Base-Base interactions energy: -56.536 where: short stacking energy: -40.710 Base-Backbone interact. energy: -0.668 local terms energy: -92.992971 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -14.985 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -6.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -147.110696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.110696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.110696 (E_RNA) where: Base-Base interactions energy: -56.251 where: short stacking energy: -44.488 Base-Backbone interact. energy: 1.025 local terms energy: -91.884636 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -19.496 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -2.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -472.182567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.182567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.182567 (E_RNA) where: Base-Base interactions energy: -312.739 where: short stacking energy: -144.732 Base-Backbone interact. energy: -1.501 local terms energy: -157.942178 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -36.243 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -39.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -462.360993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.360993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.360993 (E_RNA) where: Base-Base interactions energy: -301.546 where: short stacking energy: -153.877 Base-Backbone interact. energy: -0.002 local terms energy: -160.812877 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -33.235 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -44.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -402.759000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.759000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.759000 (E_RNA) where: Base-Base interactions energy: -259.040 where: short stacking energy: -120.813 Base-Backbone interact. energy: -0.756 local terms energy: -142.962072 where: bonds (distance) C4'-P energy: -34.906 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -29.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -371.758549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.758549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.758549 (E_RNA) where: Base-Base interactions energy: -231.719 where: short stacking energy: -119.060 Base-Backbone interact. energy: -0.536 local terms energy: -139.503848 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -34.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -355.789998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.789998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.789998 (E_RNA) where: Base-Base interactions energy: -223.451 where: short stacking energy: -117.828 Base-Backbone interact. energy: -0.297 local terms energy: -132.042035 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -33.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -308.966937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.966937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.966937 (E_RNA) where: Base-Base interactions energy: -187.656 where: short stacking energy: -96.272 Base-Backbone interact. energy: -0.399 local terms energy: -120.912316 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -20.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -305.035528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.035528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.035528 (E_RNA) where: Base-Base interactions energy: -179.767 where: short stacking energy: -91.887 Base-Backbone interact. energy: -0.750 local terms energy: -124.518640 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -22.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -155.296061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.296061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.296061 (E_RNA) where: Base-Base interactions energy: -58.897 where: short stacking energy: -50.893 Base-Backbone interact. energy: -0.142 local terms energy: -96.257218 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -6.036 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: 9, replica: 1 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -140.966303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.966303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.966303 (E_RNA) where: Base-Base interactions energy: -59.576 where: short stacking energy: -47.101 Base-Backbone interact. energy: 0.501 local terms energy: -81.891613 where: bonds (distance) C4'-P energy: -29.486 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -13.047 flat angles P-C4'-P energy: -9.925 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: 10, replica: 3 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -128.192645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.192645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.192645 (E_RNA) where: Base-Base interactions energy: -41.193 where: short stacking energy: -34.655 Base-Backbone interact. energy: -0.562 local terms energy: -86.438192 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -21.133 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: 0.502 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: 1, replica: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -484.093416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.093416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.093416 (E_RNA) where: Base-Base interactions energy: -323.561 where: short stacking energy: -146.708 Base-Backbone interact. energy: -0.935 local terms energy: -159.597675 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -43.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -454.887589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.887589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.887589 (E_RNA) where: Base-Base interactions energy: -299.155 where: short stacking energy: -150.786 Base-Backbone interact. energy: -0.011 local terms energy: -155.721202 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -47.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -418.216942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.216942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.216942 (E_RNA) where: Base-Base interactions energy: -274.331 where: short stacking energy: -127.657 Base-Backbone interact. energy: -0.254 local terms energy: -143.631899 where: bonds (distance) C4'-P energy: -30.567 bonds (distance) P-C4' energy: -33.113 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -34.196 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: 7 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -360.746392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.746392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.746392 (E_RNA) where: Base-Base interactions energy: -229.446 where: short stacking energy: -113.431 Base-Backbone interact. energy: -0.603 local terms energy: -130.697814 where: bonds (distance) C4'-P energy: -29.843 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -27.341 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: 5 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -354.737675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.737675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.737675 (E_RNA) where: Base-Base interactions energy: -221.207 where: short stacking energy: -107.745 Base-Backbone interact. energy: -0.263 local terms energy: -133.267640 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -29.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -313.238006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.238006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.238006 (E_RNA) where: Base-Base interactions energy: -188.163 where: short stacking energy: -101.464 Base-Backbone interact. energy: -0.107 local terms energy: -124.968040 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -9.347 tors. eta vs tors. theta energy: -31.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -301.013743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.013743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.013743 (E_RNA) where: Base-Base interactions energy: -169.436 where: short stacking energy: -79.123 Base-Backbone interact. energy: -0.300 local terms energy: -131.277787 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -20.620 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: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -153.547122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.547122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.547122 (E_RNA) where: Base-Base interactions energy: -56.957 where: short stacking energy: -45.315 Base-Backbone interact. energy: -1.311 local terms energy: -95.279311 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -4.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -153.920066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.920066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.920066 (E_RNA) where: Base-Base interactions energy: -63.982 where: short stacking energy: -57.386 Base-Backbone interact. energy: -0.436 local terms energy: -89.502633 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -15.079 flat angles P-C4'-P energy: -14.581 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: 10, replica: 3 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -140.824040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.824040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.824040 (E_RNA) where: Base-Base interactions energy: -49.707 where: short stacking energy: -47.039 Base-Backbone interact. energy: -0.160 local terms energy: -90.956819 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -0.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -475.470163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.470163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.470163 (E_RNA) where: Base-Base interactions energy: -310.327 where: short stacking energy: -153.616 Base-Backbone interact. energy: -0.015 local terms energy: -165.128829 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -457.626871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.626871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.626871 (E_RNA) where: Base-Base interactions energy: -301.635 where: short stacking energy: -137.102 Base-Backbone interact. energy: -0.844 local terms energy: -155.147248 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -34.372 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -36.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -410.932255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.932255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.932255 (E_RNA) where: Base-Base interactions energy: -261.363 where: short stacking energy: -120.467 Base-Backbone interact. energy: -0.331 local terms energy: -149.238202 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -33.302 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -30.744 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: 4, replica: 7 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -359.278731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.278731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.278731 (E_RNA) where: Base-Base interactions energy: -225.195 where: short stacking energy: -104.708 Base-Backbone interact. energy: -0.169 local terms energy: -133.915446 where: bonds (distance) C4'-P energy: -32.633 bonds (distance) P-C4' energy: -33.458 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -23.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -357.424828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.424828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.424828 (E_RNA) where: Base-Base interactions energy: -228.977 where: short stacking energy: -103.166 Base-Backbone interact. energy: -0.162 local terms energy: -128.286053 where: bonds (distance) C4'-P energy: -29.420 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -25.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -327.660230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.660230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.660230 (E_RNA) where: Base-Base interactions energy: -203.340 where: short stacking energy: -106.840 Base-Backbone interact. energy: -0.598 local terms energy: -123.721558 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -24.824 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: 74 Temperature: 1.200000 Total energy: -284.508840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.508840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.508840 (E_RNA) where: Base-Base interactions energy: -174.291 where: short stacking energy: -90.831 Base-Backbone interact. energy: -0.693 local terms energy: -109.525182 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -20.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -154.852164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.852164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.852164 (E_RNA) where: Base-Base interactions energy: -65.001 where: short stacking energy: -49.365 Base-Backbone interact. energy: 2.658 local terms energy: -92.508890 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -18.352 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -1.278 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: 3 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -144.430107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.430107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.430107 (E_RNA) where: Base-Base interactions energy: -56.209 where: short stacking energy: -45.251 Base-Backbone interact. energy: -0.489 local terms energy: -87.731554 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -10.073 flat angles P-C4'-P energy: -18.582 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: 10, replica: 6 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -130.948794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.948794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.948794 (E_RNA) where: Base-Base interactions energy: -56.657 where: short stacking energy: -48.185 Base-Backbone interact. energy: -0.400 local terms energy: -73.891884 where: bonds (distance) C4'-P energy: -15.478 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -22.396 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: 4.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -468.648137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.648137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.648137 (E_RNA) where: Base-Base interactions energy: -312.770 where: short stacking energy: -162.741 Base-Backbone interact. energy: 0.032 local terms energy: -155.909701 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -31.169 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -44.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -407.487877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.487877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.487877 (E_RNA) where: Base-Base interactions energy: -263.869 where: short stacking energy: -124.347 Base-Backbone interact. energy: -0.404 local terms energy: -143.214147 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -34.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -448.937043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.937043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.937043 (E_RNA) where: Base-Base interactions energy: -313.559 where: short stacking energy: -131.205 Base-Backbone interact. energy: -0.364 local terms energy: -135.013961 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -31.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -366.786970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.786970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.786970 (E_RNA) where: Base-Base interactions energy: -226.902 where: short stacking energy: -122.666 Base-Backbone interact. energy: -0.102 local terms energy: -139.783205 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -42.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -305.161210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.161210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.161210 (E_RNA) where: Base-Base interactions energy: -195.239 where: short stacking energy: -89.684 Base-Backbone interact. energy: -0.343 local terms energy: -109.580069 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -15.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -312.513163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.513163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.513163 (E_RNA) where: Base-Base interactions energy: -176.730 where: short stacking energy: -103.154 Base-Backbone interact. energy: -0.214 local terms energy: -135.569516 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -34.643 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -26.821 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: 7, replica: 10 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -277.871505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.871505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.871505 (E_RNA) where: Base-Base interactions energy: -164.314 where: short stacking energy: -83.053 Base-Backbone interact. energy: -0.492 local terms energy: -113.065058 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -24.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -172.516493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.516493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.516493 (E_RNA) where: Base-Base interactions energy: -76.851 where: short stacking energy: -58.678 Base-Backbone interact. energy: -0.406 local terms energy: -95.259327 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -18.363 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: 9, replica: 1 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -142.741632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.741632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.741632 (E_RNA) where: Base-Base interactions energy: -53.653 where: short stacking energy: -37.609 Base-Backbone interact. energy: -0.361 local terms energy: -88.727077 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -32.335 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -2.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -134.335522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.335522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.335522 (E_RNA) where: Base-Base interactions energy: -43.601 where: short stacking energy: -40.294 Base-Backbone interact. energy: 0.360 local terms energy: -91.094626 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -8.156 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: 1, replica: 9 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -469.548326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.548326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.548326 (E_RNA) where: Base-Base interactions energy: -309.286 where: short stacking energy: -149.770 Base-Backbone interact. energy: -0.288 local terms energy: -159.974372 where: bonds (distance) C4'-P energy: -31.329 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -45.333 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: 2 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -395.268711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.268711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.268711 (E_RNA) where: Base-Base interactions energy: -239.222 where: short stacking energy: -119.578 Base-Backbone interact. energy: -0.951 local terms energy: -155.095782 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -34.103 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -35.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -456.177600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.177600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.177600 (E_RNA) where: Base-Base interactions energy: -318.542 where: short stacking energy: -134.170 Base-Backbone interact. energy: -0.656 local terms energy: -136.979305 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -35.864 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: 76 Temperature: 1.050000 Total energy: -374.005638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.005638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.005638 (E_RNA) where: Base-Base interactions energy: -233.006 where: short stacking energy: -131.684 Base-Backbone interact. energy: -0.272 local terms energy: -140.727300 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -41.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -318.923376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.923376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.923376 (E_RNA) where: Base-Base interactions energy: -186.473 where: short stacking energy: -94.993 Base-Backbone interact. energy: -0.267 local terms energy: -132.182989 where: bonds (distance) C4'-P energy: -30.712 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -28.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -324.382503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.382503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.382503 (E_RNA) where: Base-Base interactions energy: -203.021 where: short stacking energy: -103.561 Base-Backbone interact. energy: -0.677 local terms energy: -120.684461 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -22.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -276.874822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.874822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.874822 (E_RNA) where: Base-Base interactions energy: -149.997 where: short stacking energy: -92.450 Base-Backbone interact. energy: -0.407 local terms energy: -126.471126 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -16.828 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: 3 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -158.644265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.644265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.644265 (E_RNA) where: Base-Base interactions energy: -60.354 where: short stacking energy: -49.958 Base-Backbone interact. energy: -0.860 local terms energy: -97.429697 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: -5.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -135.868670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.868670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.868670 (E_RNA) where: Base-Base interactions energy: -60.405 where: short stacking energy: -52.639 Base-Backbone interact. energy: -0.225 local terms energy: -75.238386 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -17.631 flat angles P-C4'-P energy: -5.704 tors. eta vs tors. theta energy: 0.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -133.830883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.830883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.830883 (E_RNA) where: Base-Base interactions energy: -49.494 where: short stacking energy: -42.619 Base-Backbone interact. energy: 0.880 local terms energy: -85.216527 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: 1.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -468.996551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.996551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.996551 (E_RNA) where: Base-Base interactions energy: -306.668 where: short stacking energy: -151.573 Base-Backbone interact. energy: -0.373 local terms energy: -161.955017 where: bonds (distance) C4'-P energy: -30.899 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -47.734 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: 4 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -472.826044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.826044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.826044 (E_RNA) where: Base-Base interactions energy: -318.646 where: short stacking energy: -152.761 Base-Backbone interact. energy: -0.634 local terms energy: -153.546618 where: bonds (distance) C4'-P energy: -29.387 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -43.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -401.396369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.396369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.396369 (E_RNA) where: Base-Base interactions energy: -255.853 where: short stacking energy: -124.039 Base-Backbone interact. energy: -0.631 local terms energy: -144.912588 where: bonds (distance) C4'-P energy: -30.449 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -31.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -378.509038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.509038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.509038 (E_RNA) where: Base-Base interactions energy: -245.304 where: short stacking energy: -127.837 Base-Backbone interact. energy: 0.063 local terms energy: -133.267720 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -36.125 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -33.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -334.667950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.667950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.667950 (E_RNA) where: Base-Base interactions energy: -202.122 where: short stacking energy: -114.108 Base-Backbone interact. energy: -0.044 local terms energy: -132.502183 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -36.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -283.283529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.283529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.283529 (E_RNA) where: Base-Base interactions energy: -161.689 where: short stacking energy: -86.564 Base-Backbone interact. energy: -0.112 local terms energy: -121.482714 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -24.073 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: 7, replica: 10 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -270.611198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.611198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.611198 (E_RNA) where: Base-Base interactions energy: -175.088 where: short stacking energy: -67.916 Base-Backbone interact. energy: 1.797 local terms energy: -97.319891 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -2.153 tors. eta vs tors. theta energy: -15.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -140.527059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.527059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.527059 (E_RNA) where: Base-Base interactions energy: -48.012 where: short stacking energy: -49.225 Base-Backbone interact. energy: 2.260 local terms energy: -94.774671 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -11.556 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: 1 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -142.623797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.623797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.623797 (E_RNA) where: Base-Base interactions energy: -46.359 where: short stacking energy: -46.359 Base-Backbone interact. energy: -0.375 local terms energy: -95.889556 where: bonds (distance) C4'-P energy: -29.102 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -19.518 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: 10, replica: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -144.226151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.226151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.226151 (E_RNA) where: Base-Base interactions energy: -66.546 where: short stacking energy: -37.155 Base-Backbone interact. energy: -0.572 local terms energy: -77.107767 where: bonds (distance) C4'-P energy: -29.350 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: 0.231 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: 9 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -470.406182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.406182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.406182 (E_RNA) where: Base-Base interactions energy: -309.975 where: short stacking energy: -155.510 Base-Backbone interact. energy: -0.252 local terms energy: -160.178554 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -46.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -460.132407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.132407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.132407 (E_RNA) where: Base-Base interactions energy: -311.265 where: short stacking energy: -144.119 Base-Backbone interact. energy: 2.711 local terms energy: -151.577960 where: bonds (distance) C4'-P energy: -31.031 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -37.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -390.326165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.326165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.326165 (E_RNA) where: Base-Base interactions energy: -255.228 where: short stacking energy: -115.042 Base-Backbone interact. energy: -0.659 local terms energy: -134.439255 where: bonds (distance) C4'-P energy: -30.791 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -30.394 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: 2 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -387.953418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.953418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.953418 (E_RNA) where: Base-Base interactions energy: -246.131 where: short stacking energy: -134.784 Base-Backbone interact. energy: 0.509 local terms energy: -142.330932 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -37.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -327.458554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.458554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.458554 (E_RNA) where: Base-Base interactions energy: -187.403 where: short stacking energy: -99.208 Base-Backbone interact. energy: -0.346 local terms energy: -139.709794 where: bonds (distance) C4'-P energy: -31.049 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -30.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -275.778760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.778760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.778760 (E_RNA) where: Base-Base interactions energy: -164.236 where: short stacking energy: -95.062 Base-Backbone interact. energy: -0.177 local terms energy: -111.365936 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -10.788 tors. eta vs tors. theta energy: -21.109 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: 3 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -160.231083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.231083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.231083 (E_RNA) where: Base-Base interactions energy: -59.749 where: short stacking energy: -51.570 Base-Backbone interact. energy: -0.300 local terms energy: -100.181699 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -0.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -238.339705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.339705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.339705 (E_RNA) where: Base-Base interactions energy: -133.827 where: short stacking energy: -77.314 Base-Backbone interact. energy: 0.261 local terms energy: -104.773854 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -11.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -151.445835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.445835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.445835 (E_RNA) where: Base-Base interactions energy: -46.330 where: short stacking energy: -44.079 Base-Backbone interact. energy: -0.074 local terms energy: -105.041197 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -35.096 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -0.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -136.834857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.834857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.834857 (E_RNA) where: Base-Base interactions energy: -46.926 where: short stacking energy: -37.137 Base-Backbone interact. energy: -1.234 local terms energy: -88.674969 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -32.206 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: 4.642 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: 9 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -468.889784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.889784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.889784 (E_RNA) where: Base-Base interactions energy: -312.256 where: short stacking energy: -155.616 Base-Backbone interact. energy: -0.823 local terms energy: -155.810668 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -35.344 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -47.781 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: 2, replica: 4 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -450.965890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.965890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.965890 (E_RNA) where: Base-Base interactions energy: -298.554 where: short stacking energy: -129.009 Base-Backbone interact. energy: -0.316 local terms energy: -152.095653 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -32.911 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -37.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -414.133765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.133765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.133765 (E_RNA) where: Base-Base interactions energy: -270.002 where: short stacking energy: -118.852 Base-Backbone interact. energy: -0.032 local terms energy: -144.099587 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -38.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -338.798351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.798351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.798351 (E_RNA) where: Base-Base interactions energy: -204.314 where: short stacking energy: -109.559 Base-Backbone interact. energy: -0.242 local terms energy: -134.242381 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -29.307 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: 5, replica: 2 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -368.538528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.538528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.538528 (E_RNA) where: Base-Base interactions energy: -229.913 where: short stacking energy: -118.537 Base-Backbone interact. energy: -0.189 local terms energy: -138.436076 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -36.234 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: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -307.912099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.912099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.912099 (E_RNA) where: Base-Base interactions energy: -176.268 where: short stacking energy: -108.808 Base-Backbone interact. energy: 0.475 local terms energy: -132.118479 where: bonds (distance) C4'-P energy: -31.730 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -27.536 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: 7, replica: 3 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -180.897659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.897659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.897659 (E_RNA) where: Base-Base interactions energy: -75.377 where: short stacking energy: -55.986 Base-Backbone interact. energy: -0.175 local terms energy: -105.346190 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -8.266 tors. eta vs tors. theta energy: -14.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -250.554010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.554010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.554010 (E_RNA) where: Base-Base interactions energy: -145.017 where: short stacking energy: -79.395 Base-Backbone interact. energy: -0.222 local terms energy: -105.315638 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -17.728 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: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -147.204025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.204025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.204025 (E_RNA) where: Base-Base interactions energy: -51.134 where: short stacking energy: -49.204 Base-Backbone interact. energy: -0.847 local terms energy: -95.223297 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -1.463 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: 10, replica: 1 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -141.802955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.802955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.802955 (E_RNA) where: Base-Base interactions energy: -63.191 where: short stacking energy: -43.515 Base-Backbone interact. energy: -0.084 local terms energy: -78.527890 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -33.055 flat angles C4'-P-C4' energy: -19.884 flat angles P-C4'-P energy: -6.168 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: 4 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -472.978161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.978161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.978161 (E_RNA) where: Base-Base interactions energy: -315.555 where: short stacking energy: -137.529 Base-Backbone interact. energy: -0.839 local terms energy: -156.584882 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -43.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -453.707967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.707967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.707967 (E_RNA) where: Base-Base interactions energy: -299.802 where: short stacking energy: -137.510 Base-Backbone interact. energy: -0.588 local terms energy: -153.317407 where: bonds (distance) C4'-P energy: -30.724 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -34.476 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -41.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -392.609627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.609627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.609627 (E_RNA) where: Base-Base interactions energy: -258.466 where: short stacking energy: -129.654 Base-Backbone interact. energy: 1.643 local terms energy: -135.786605 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -34.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -342.246833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.246833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.246833 (E_RNA) where: Base-Base interactions energy: -207.414 where: short stacking energy: -107.440 Base-Backbone interact. energy: 0.779 local terms energy: -135.612311 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -36.145 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -26.003 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: 2 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -363.887208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.887208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.887208 (E_RNA) where: Base-Base interactions energy: -236.974 where: short stacking energy: -120.795 Base-Backbone interact. energy: -0.260 local terms energy: -126.653101 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -37.220 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: 6, replica: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -318.463356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.463356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.463356 (E_RNA) where: Base-Base interactions energy: -192.731 where: short stacking energy: -98.031 Base-Backbone interact. energy: -0.265 local terms energy: -125.467534 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -24.602 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: 3 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -182.274824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.274824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.274824 (E_RNA) where: Base-Base interactions energy: -98.445 where: short stacking energy: -78.848 Base-Backbone interact. energy: -0.407 local terms energy: -83.422966 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -20.913 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -2.773 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: 80 Temperature: 1.250000 Total energy: -208.832160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.832160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.832160 (E_RNA) where: Base-Base interactions energy: -101.979 where: short stacking energy: -62.959 Base-Backbone interact. energy: 2.291 local terms energy: -109.144033 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -22.586 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -10.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -138.149158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.149158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.149158 (E_RNA) where: Base-Base interactions energy: -43.783 where: short stacking energy: -35.738 Base-Backbone interact. energy: -0.249 local terms energy: -94.116641 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -2.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -142.877687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.877687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.877687 (E_RNA) where: Base-Base interactions energy: -61.240 where: short stacking energy: -42.097 Base-Backbone interact. energy: -1.171 local terms energy: -80.467061 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -14.910 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -14.854 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: 4 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -478.134346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.134346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.134346 (E_RNA) where: Base-Base interactions energy: -324.558 where: short stacking energy: -144.744 Base-Backbone interact. energy: -1.045 local terms energy: -152.531281 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -37.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -462.112486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.112486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.112486 (E_RNA) where: Base-Base interactions energy: -308.794 where: short stacking energy: -139.914 Base-Backbone interact. energy: -0.125 local terms energy: -153.193347 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -35.403 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -44.534 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: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -375.953137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.953137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.953137 (E_RNA) where: Base-Base interactions energy: -235.021 where: short stacking energy: -111.485 Base-Backbone interact. energy: -0.103 local terms energy: -140.828865 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -35.475 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: 4, replica: 2 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -378.129504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.129504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.129504 (E_RNA) where: Base-Base interactions energy: -247.597 where: short stacking energy: -116.188 Base-Backbone interact. energy: -0.468 local terms energy: -130.065129 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -29.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -321.206388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.206388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.206388 (E_RNA) where: Base-Base interactions energy: -198.963 where: short stacking energy: -104.873 Base-Backbone interact. energy: 0.262 local terms energy: -122.505819 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -29.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -262.459118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.459118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.459118 (E_RNA) where: Base-Base interactions energy: -170.417 where: short stacking energy: -78.372 Base-Backbone interact. energy: -0.368 local terms energy: -91.674230 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -17.919 flat angles C4'-P-C4' energy: -20.430 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -14.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -183.389607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.389607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.389607 (E_RNA) where: Base-Base interactions energy: -83.128 where: short stacking energy: -59.671 Base-Backbone interact. energy: -0.251 local terms energy: -100.011087 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -3.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -209.633620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.633620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.633620 (E_RNA) where: Base-Base interactions energy: -105.681 where: short stacking energy: -57.398 Base-Backbone interact. energy: 1.716 local terms energy: -105.668580 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -31.025 flat angles C4'-P-C4' energy: -23.842 flat angles P-C4'-P energy: -6.972 tors. eta vs tors. theta energy: -13.487 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: 1 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -150.359981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.359981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.359981 (E_RNA) where: Base-Base interactions energy: -66.938 where: short stacking energy: -42.696 Base-Backbone interact. energy: -0.660 local terms energy: -82.761795 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -9.352 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: 10, replica: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -133.141101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.141101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.141101 (E_RNA) where: Base-Base interactions energy: -50.950 where: short stacking energy: -34.275 Base-Backbone interact. energy: -0.521 local terms energy: -81.670686 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -20.436 flat angles P-C4'-P energy: -10.107 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: 82 Temperature: 0.900000 Total energy: -476.536737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.536737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.536737 (E_RNA) where: Base-Base interactions energy: -318.895 where: short stacking energy: -136.444 Base-Backbone interact. energy: -1.296 local terms energy: -156.345312 where: bonds (distance) C4'-P energy: -31.970 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -37.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -454.922734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.922734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.922734 (E_RNA) where: Base-Base interactions energy: -298.721 where: short stacking energy: -153.212 Base-Backbone interact. energy: -0.074 local terms energy: -156.127313 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -392.291401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.291401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.291401 (E_RNA) where: Base-Base interactions energy: -252.408 where: short stacking energy: -122.935 Base-Backbone interact. energy: -0.557 local terms energy: -139.326369 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -30.052 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: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -398.508866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.508866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.508866 (E_RNA) where: Base-Base interactions energy: -268.277 where: short stacking energy: -122.913 Base-Backbone interact. energy: -0.376 local terms energy: -129.855972 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -36.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -303.018392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.018392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.018392 (E_RNA) where: Base-Base interactions energy: -191.421 where: short stacking energy: -88.737 Base-Backbone interact. energy: -0.641 local terms energy: -110.956038 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -9.804 tors. eta vs tors. theta energy: -25.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -293.109922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.109922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.109922 (E_RNA) where: Base-Base interactions energy: -177.361 where: short stacking energy: -91.777 Base-Backbone interact. energy: -0.310 local terms energy: -115.439480 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -18.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -239.605871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.605871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.605871 (E_RNA) where: Base-Base interactions energy: -122.249 where: short stacking energy: -63.694 Base-Backbone interact. energy: -0.106 local terms energy: -117.250901 where: bonds (distance) C4'-P energy: -29.938 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -15.442 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: 8, replica: 3 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -166.011426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.011426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.011426 (E_RNA) where: Base-Base interactions energy: -69.251 where: short stacking energy: -35.130 Base-Backbone interact. energy: -0.601 local terms energy: -96.159942 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -21.010 flat angles P-C4'-P energy: -16.181 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: 9, replica: 1 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -154.504062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.504062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.504062 (E_RNA) where: Base-Base interactions energy: -79.551 where: short stacking energy: -51.187 Base-Backbone interact. energy: -0.351 local terms energy: -74.601691 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -5.520 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: 6 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -151.535762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.535762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.535762 (E_RNA) where: Base-Base interactions energy: -61.619 where: short stacking energy: -50.637 Base-Backbone interact. energy: -1.662 local terms energy: -88.254061 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -11.696 tors. eta vs tors. theta energy: -1.591 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: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -472.599286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.599286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.599286 (E_RNA) where: Base-Base interactions energy: -319.878 where: short stacking energy: -129.426 Base-Backbone interact. energy: -0.673 local terms energy: -152.048088 where: bonds (distance) C4'-P energy: -32.352 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -36.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -455.584932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.584932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.584932 (E_RNA) where: Base-Base interactions energy: -293.335 where: short stacking energy: -141.184 Base-Backbone interact. energy: -0.372 local terms energy: -161.878215 where: bonds (distance) C4'-P energy: -29.946 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -40.683 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: 3, replica: 2 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -398.680893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.680893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.680893 (E_RNA) where: Base-Base interactions energy: -263.054 where: short stacking energy: -112.710 Base-Backbone interact. energy: -0.297 local terms energy: -135.329502 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -32.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -395.164993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.164993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.164993 (E_RNA) where: Base-Base interactions energy: -251.871 where: short stacking energy: -109.081 Base-Backbone interact. energy: -1.369 local terms energy: -141.924601 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -34.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -312.498587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.498587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.498587 (E_RNA) where: Base-Base interactions energy: -192.545 where: short stacking energy: -91.817 Base-Backbone interact. energy: -0.632 local terms energy: -119.321467 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -23.101 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: 7 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -320.429172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.429172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.429172 (E_RNA) where: Base-Base interactions energy: -193.242 where: short stacking energy: -98.830 Base-Backbone interact. energy: -0.300 local terms energy: -126.887012 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -22.438 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: 7, replica: 10 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -215.194774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.194774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.194774 (E_RNA) where: Base-Base interactions energy: -97.210 where: short stacking energy: -55.905 Base-Backbone interact. energy: -0.391 local terms energy: -117.593734 where: bonds (distance) C4'-P energy: -31.509 bonds (distance) P-C4' energy: -31.934 flat angles C4'-P-C4' energy: -21.473 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -12.169 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: 8, replica: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -149.599912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.599912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.599912 (E_RNA) where: Base-Base interactions energy: -51.441 where: short stacking energy: -40.588 Base-Backbone interact. energy: 0.018 local terms energy: -98.176694 where: bonds (distance) C4'-P energy: -32.517 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: -0.270 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: 1 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -145.763552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.763552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.763552 (E_RNA) where: Base-Base interactions energy: -51.685 where: short stacking energy: -48.256 Base-Backbone interact. energy: -0.326 local terms energy: -93.751833 where: bonds (distance) C4'-P energy: -30.877 bonds (distance) P-C4' energy: -17.845 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -2.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -134.721279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.721279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.721279 (E_RNA) where: Base-Base interactions energy: -42.156 where: short stacking energy: -41.284 Base-Backbone interact. energy: -0.395 local terms energy: -92.170958 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: -4.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -465.065273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.065273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.065273 (E_RNA) where: Base-Base interactions energy: -307.191 where: short stacking energy: -126.617 Base-Backbone interact. energy: -1.263 local terms energy: -156.611879 where: bonds (distance) C4'-P energy: -31.304 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -38.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -454.484293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.484293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.484293 (E_RNA) where: Base-Base interactions energy: -300.075 where: short stacking energy: -144.478 Base-Backbone interact. energy: -0.160 local terms energy: -154.248728 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -41.243 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: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -405.153743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.153743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.153743 (E_RNA) where: Base-Base interactions energy: -268.496 where: short stacking energy: -127.310 Base-Backbone interact. energy: -0.344 local terms energy: -136.313259 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -31.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -402.181102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.181102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.181102 (E_RNA) where: Base-Base interactions energy: -253.974 where: short stacking energy: -121.651 Base-Backbone interact. energy: 1.010 local terms energy: -149.216882 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -34.374 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -37.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -329.875422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.875422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.875422 (E_RNA) where: Base-Base interactions energy: -211.605 where: short stacking energy: -111.282 Base-Backbone interact. energy: -0.169 local terms energy: -118.101463 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -23.574 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: 8 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -312.219226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.219226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.219226 (E_RNA) where: Base-Base interactions energy: -180.471 where: short stacking energy: -96.625 Base-Backbone interact. energy: -1.095 local terms energy: -130.653144 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -26.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -228.158420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.158420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.158420 (E_RNA) where: Base-Base interactions energy: -111.666 where: short stacking energy: -79.183 Base-Backbone interact. energy: -0.204 local terms energy: -116.288238 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -18.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -165.783826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.783826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.783826 (E_RNA) where: Base-Base interactions energy: -75.897 where: short stacking energy: -48.078 Base-Backbone interact. energy: -0.149 local terms energy: -89.737178 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -2.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -154.414046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.414046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.414046 (E_RNA) where: Base-Base interactions energy: -70.014 where: short stacking energy: -53.179 Base-Backbone interact. energy: -0.945 local terms energy: -83.455452 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -2.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -147.467999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.467999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.467999 (E_RNA) where: Base-Base interactions energy: -55.914 where: short stacking energy: -33.631 Base-Backbone interact. energy: -0.423 local terms energy: -91.130949 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -6.068 tors. eta vs tors. theta energy: 0.841 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: 1, replica: 4 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -479.481352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.481352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.481352 (E_RNA) where: Base-Base interactions energy: -326.147 where: short stacking energy: -144.833 Base-Backbone interact. energy: 0.925 local terms energy: -154.258438 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -40.733 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: 2, replica: 9 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -455.538487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.538487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.538487 (E_RNA) where: Base-Base interactions energy: -301.054 where: short stacking energy: -145.676 Base-Backbone interact. energy: 0.219 local terms energy: -154.703191 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -30.818 flat angles C4'-P-C4' energy: -35.831 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -43.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -407.878807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.878807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.878807 (E_RNA) where: Base-Base interactions energy: -269.638 where: short stacking energy: -113.990 Base-Backbone interact. energy: -0.881 local terms energy: -137.359663 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -32.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -336.789179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.789179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.789179 (E_RNA) where: Base-Base interactions energy: -195.833 where: short stacking energy: -101.924 Base-Backbone interact. energy: -0.255 local terms energy: -140.701711 where: bonds (distance) C4'-P energy: -30.033 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -25.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -364.486133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.486133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.486133 (E_RNA) where: Base-Base interactions energy: -237.101 where: short stacking energy: -99.887 Base-Backbone interact. energy: -0.457 local terms energy: -126.928642 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -26.842 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: 85 Temperature: 1.150000 Total energy: -267.780387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.780387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.780387 (E_RNA) where: Base-Base interactions energy: -160.152 where: short stacking energy: -75.597 Base-Backbone interact. energy: -1.214 local terms energy: -106.414747 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -15.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -245.802241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.802241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.802241 (E_RNA) where: Base-Base interactions energy: -153.572 where: short stacking energy: -80.098 Base-Backbone interact. energy: 0.484 local terms energy: -92.713730 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -13.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -149.362185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.362185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.362185 (E_RNA) where: Base-Base interactions energy: -56.482 where: short stacking energy: -54.321 Base-Backbone interact. energy: -0.294 local terms energy: -92.586316 where: bonds (distance) C4'-P energy: -31.929 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -18.162 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: 2.251 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: 9, replica: 3 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -154.579554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.579554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.579554 (E_RNA) where: Base-Base interactions energy: -60.112 where: short stacking energy: -56.885 Base-Backbone interact. energy: -0.190 local terms energy: -94.277100 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -14.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -141.683503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.683503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.683503 (E_RNA) where: Base-Base interactions energy: -66.047 where: short stacking energy: -50.021 Base-Backbone interact. energy: 3.598 local terms energy: -79.234154 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -9.176 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: 1, replica: 4 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -469.090054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.090054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.090054 (E_RNA) where: Base-Base interactions energy: -304.723 where: short stacking energy: -142.628 Base-Backbone interact. energy: -0.291 local terms energy: -164.075715 where: bonds (distance) C4'-P energy: -31.636 bonds (distance) P-C4' energy: -33.218 flat angles C4'-P-C4' energy: -35.826 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -39.671 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: 9 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -460.316467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.316467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.316467 (E_RNA) where: Base-Base interactions energy: -305.123 where: short stacking energy: -151.795 Base-Backbone interact. energy: -0.431 local terms energy: -154.762097 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -46.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -398.020295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.020295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.020295 (E_RNA) where: Base-Base interactions energy: -262.620 where: short stacking energy: -117.504 Base-Backbone interact. energy: -0.161 local terms energy: -135.238902 where: bonds (distance) C4'-P energy: -32.211 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -28.787 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: 7 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -359.077424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.077424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.077424 (E_RNA) where: Base-Base interactions energy: -219.180 where: short stacking energy: -99.590 Base-Backbone interact. energy: -0.444 local terms energy: -139.453192 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -29.553 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: 86 Temperature: 1.100000 Total energy: -363.252462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.252462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.252462 (E_RNA) where: Base-Base interactions energy: -229.899 where: short stacking energy: -115.155 Base-Backbone interact. energy: -1.264 local terms energy: -132.089155 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -33.010 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -27.306 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: 86 Temperature: 1.150000 Total energy: -296.682470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.682470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.682470 (E_RNA) where: Base-Base interactions energy: -176.590 where: short stacking energy: -95.234 Base-Backbone interact. energy: -1.648 local terms energy: -118.444286 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -25.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -252.637779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.637779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.637779 (E_RNA) where: Base-Base interactions energy: -140.862 where: short stacking energy: -81.045 Base-Backbone interact. energy: 2.240 local terms energy: -114.015186 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -17.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -160.451140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.451140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.451140 (E_RNA) where: Base-Base interactions energy: -65.405 where: short stacking energy: -61.043 Base-Backbone interact. energy: 0.777 local terms energy: -95.822628 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -23.304 flat angles P-C4'-P energy: -14.034 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: 9, replica: 3 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -139.655975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.655975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.655975 (E_RNA) where: Base-Base interactions energy: -51.255 where: short stacking energy: -48.819 Base-Backbone interact. energy: -1.065 local terms energy: -87.335488 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -7.975 tors. eta vs tors. theta energy: -4.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -125.398713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398713 (E_RNA) where: Base-Base interactions energy: -46.661 where: short stacking energy: -42.151 Base-Backbone interact. energy: 1.247 local terms energy: -79.985097 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: 3.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -476.710335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.710335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.710335 (E_RNA) where: Base-Base interactions energy: -315.450 where: short stacking energy: -140.604 Base-Backbone interact. energy: -0.451 local terms energy: -160.809351 where: bonds (distance) C4'-P energy: -29.918 bonds (distance) P-C4' energy: -34.314 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -39.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -462.452043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.452043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.452043 (E_RNA) where: Base-Base interactions energy: -311.364 where: short stacking energy: -155.033 Base-Backbone interact. energy: -0.276 local terms energy: -150.812092 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -45.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -403.116688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.116688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.116688 (E_RNA) where: Base-Base interactions energy: -263.592 where: short stacking energy: -117.351 Base-Backbone interact. energy: -0.218 local terms energy: -139.307075 where: bonds (distance) C4'-P energy: -29.023 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -32.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -398.643222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.643222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.643222 (E_RNA) where: Base-Base interactions energy: -266.327 where: short stacking energy: -120.376 Base-Backbone interact. energy: -0.347 local terms energy: -131.969175 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -32.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -380.638184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.638184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.638184 (E_RNA) where: Base-Base interactions energy: -249.148 where: short stacking energy: -107.939 Base-Backbone interact. energy: -0.266 local terms energy: -131.224548 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -28.906 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: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -310.547709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.547709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.547709 (E_RNA) where: Base-Base interactions energy: -191.081 where: short stacking energy: -91.981 Base-Backbone interact. energy: 0.497 local terms energy: -119.963788 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -25.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -245.060577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.060577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.060577 (E_RNA) where: Base-Base interactions energy: -135.487 where: short stacking energy: -74.106 Base-Backbone interact. energy: -0.610 local terms energy: -108.963861 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -15.680 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: 8, replica: 1 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -160.646774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.646774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.646774 (E_RNA) where: Base-Base interactions energy: -70.480 where: short stacking energy: -57.448 Base-Backbone interact. energy: -0.367 local terms energy: -89.800578 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -7.333 tors. eta vs tors. theta energy: -2.325 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: 9, replica: 3 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -156.536193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.536193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.536193 (E_RNA) where: Base-Base interactions energy: -59.564 where: short stacking energy: -42.437 Base-Backbone interact. energy: -0.676 local terms energy: -96.296072 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: -10.597 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: 6 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -142.551729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.551729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.551729 (E_RNA) where: Base-Base interactions energy: -58.585 where: short stacking energy: -48.554 Base-Backbone interact. energy: -1.731 local terms energy: -82.236195 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -12.471 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: 1, replica: 9 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -472.032090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.032090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.032090 (E_RNA) where: Base-Base interactions energy: -307.665 where: short stacking energy: -156.230 Base-Backbone interact. energy: -0.570 local terms energy: -163.797654 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -52.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -468.861607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.861607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.861607 (E_RNA) where: Base-Base interactions energy: -313.241 where: short stacking energy: -151.485 Base-Backbone interact. energy: 1.022 local terms energy: -156.641956 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -34.228 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -41.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -418.025709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.025709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.025709 (E_RNA) where: Base-Base interactions energy: -270.990 where: short stacking energy: -124.742 Base-Backbone interact. energy: -0.216 local terms energy: -146.819718 where: bonds (distance) C4'-P energy: -34.611 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -35.454 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: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -392.422138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.422138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.422138 (E_RNA) where: Base-Base interactions energy: -265.804 where: short stacking energy: -129.399 Base-Backbone interact. energy: -1.618 local terms energy: -125.000095 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -33.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -367.073448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.073448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.073448 (E_RNA) where: Base-Base interactions energy: -246.058 where: short stacking energy: -118.373 Base-Backbone interact. energy: -0.222 local terms energy: -120.793607 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -30.950 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: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -292.420137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.420137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.420137 (E_RNA) where: Base-Base interactions energy: -175.257 where: short stacking energy: -75.771 Base-Backbone interact. energy: -0.924 local terms energy: -116.239071 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -20.157 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: 10 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -274.521202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.521202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.521202 (E_RNA) where: Base-Base interactions energy: -153.206 where: short stacking energy: -82.603 Base-Backbone interact. energy: 1.540 local terms energy: -122.855061 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -21.193 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: 88 Temperature: 1.250000 Total energy: -161.455604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.455604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.455604 (E_RNA) where: Base-Base interactions energy: -61.956 where: short stacking energy: -48.568 Base-Backbone interact. energy: -0.304 local terms energy: -99.195236 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -14.403 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: 9, replica: 6 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -141.837115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.837115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.837115 (E_RNA) where: Base-Base interactions energy: -65.074 where: short stacking energy: -50.783 Base-Backbone interact. energy: -0.366 local terms energy: -76.397030 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -13.982 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -4.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -143.760317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.760317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.760317 (E_RNA) where: Base-Base interactions energy: -63.596 where: short stacking energy: -38.878 Base-Backbone interact. energy: -0.525 local terms energy: -79.639142 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -19.789 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: 4.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -475.814875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.814875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.814875 (E_RNA) where: Base-Base interactions energy: -306.435 where: short stacking energy: -157.021 Base-Backbone interact. energy: -0.005 local terms energy: -169.374349 where: bonds (distance) C4'-P energy: -35.449 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -35.522 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -476.975397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.975397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.975397 (E_RNA) where: Base-Base interactions energy: -327.070 where: short stacking energy: -142.014 Base-Backbone interact. energy: -0.672 local terms energy: -149.233587 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -34.959 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -39.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -395.290278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.290278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.290278 (E_RNA) where: Base-Base interactions energy: -256.036 where: short stacking energy: -109.531 Base-Backbone interact. energy: -0.103 local terms energy: -139.150615 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -33.341 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -30.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -384.691055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.691055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.691055 (E_RNA) where: Base-Base interactions energy: -244.452 where: short stacking energy: -108.952 Base-Backbone interact. energy: -0.699 local terms energy: -139.540324 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -29.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -356.778799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.778799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.778799 (E_RNA) where: Base-Base interactions energy: -226.345 where: short stacking energy: -107.968 Base-Backbone interact. energy: -0.162 local terms energy: -130.271514 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -34.160 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: 6, replica: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -318.133779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.133779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.133779 (E_RNA) where: Base-Base interactions energy: -197.960 where: short stacking energy: -98.284 Base-Backbone interact. energy: -0.578 local terms energy: -119.596087 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -22.495 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: 7, replica: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -295.445887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.445887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.445887 (E_RNA) where: Base-Base interactions energy: -161.345 where: short stacking energy: -82.478 Base-Backbone interact. energy: -0.637 local terms energy: -133.464387 where: bonds (distance) C4'-P energy: -32.169 bonds (distance) P-C4' energy: -32.132 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -17.204 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: 8, replica: 6 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -160.658695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.658695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.658695 (E_RNA) where: Base-Base interactions energy: -72.326 where: short stacking energy: -56.172 Base-Backbone interact. energy: -0.185 local terms energy: -88.146932 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -15.460 flat angles P-C4'-P energy: -7.934 tors. eta vs tors. theta energy: -8.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -164.201002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.201002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.201002 (E_RNA) where: Base-Base interactions energy: -74.034 where: short stacking energy: -53.395 Base-Backbone interact. energy: -0.156 local terms energy: -90.011228 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -4.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -140.408868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.408868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.408868 (E_RNA) where: Base-Base interactions energy: -58.682 where: short stacking energy: -35.191 Base-Backbone interact. energy: -0.499 local terms energy: -81.227616 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -34.430 flat angles C4'-P-C4' energy: -16.487 flat angles P-C4'-P energy: -10.207 tors. eta vs tors. theta energy: 2.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -491.304554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.304554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.304554 (E_RNA) where: Base-Base interactions energy: -329.056 where: short stacking energy: -144.332 Base-Backbone interact. energy: -2.353 local terms energy: -159.895523 where: bonds (distance) C4'-P energy: -29.909 bonds (distance) P-C4' energy: -33.390 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -41.735 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: 2, replica: 9 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -465.774554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.774554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.774554 (E_RNA) where: Base-Base interactions energy: -306.751 where: short stacking energy: -160.225 Base-Backbone interact. energy: -0.024 local terms energy: -158.999879 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -51.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -409.766261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.766261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.766261 (E_RNA) where: Base-Base interactions energy: -255.260 where: short stacking energy: -116.612 Base-Backbone interact. energy: 1.090 local terms energy: -155.596779 where: bonds (distance) C4'-P energy: -29.574 bonds (distance) P-C4' energy: -34.272 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -40.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -379.580514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.580514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.580514 (E_RNA) where: Base-Base interactions energy: -253.482 where: short stacking energy: -97.071 Base-Backbone interact. energy: -0.012 local terms energy: -126.086497 where: bonds (distance) C4'-P energy: -32.181 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -22.308 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: 10 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -354.122464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.122464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.122464 (E_RNA) where: Base-Base interactions energy: -222.676 where: short stacking energy: -112.677 Base-Backbone interact. energy: -1.203 local terms energy: -130.243898 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -30.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -361.056548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.056548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.056548 (E_RNA) where: Base-Base interactions energy: -223.820 where: short stacking energy: -102.092 Base-Backbone interact. energy: 0.374 local terms energy: -137.611025 where: bonds (distance) C4'-P energy: -31.340 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -29.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -286.761896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.761896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.761896 (E_RNA) where: Base-Base interactions energy: -162.777 where: short stacking energy: -96.031 Base-Backbone interact. energy: -0.538 local terms energy: -123.446822 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -19.157 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: 6 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -158.310956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.310956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.310956 (E_RNA) where: Base-Base interactions energy: -65.704 where: short stacking energy: -53.033 Base-Backbone interact. energy: -1.351 local terms energy: -91.256274 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -8.607 tors. eta vs tors. theta energy: -5.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -140.346460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.346460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.346460 (E_RNA) where: Base-Base interactions energy: -58.776 where: short stacking energy: -58.776 Base-Backbone interact. energy: 1.305 local terms energy: -82.875484 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -6.800 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: 10, replica: 1 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -140.045905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.045905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.045905 (E_RNA) where: Base-Base interactions energy: -58.122 where: short stacking energy: -48.344 Base-Backbone interact. energy: 3.512 local terms energy: -85.436144 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: 3.258 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: 1, replica: 4 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -485.095665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.095665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.095665 (E_RNA) where: Base-Base interactions energy: -324.133 where: short stacking energy: -147.236 Base-Backbone interact. energy: -0.760 local terms energy: -160.202645 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -32.159 flat angles C4'-P-C4' energy: -35.950 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -43.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -425.599924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.599924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.599924 (E_RNA) where: Base-Base interactions energy: -276.268 where: short stacking energy: -130.626 Base-Backbone interact. energy: -0.291 local terms energy: -149.041071 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -33.577 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -38.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -458.030539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.030539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.030539 (E_RNA) where: Base-Base interactions energy: -301.719 where: short stacking energy: -156.464 Base-Backbone interact. energy: -0.038 local terms energy: -156.273756 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -391.251019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.251019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.251019 (E_RNA) where: Base-Base interactions energy: -251.284 where: short stacking energy: -117.365 Base-Backbone interact. energy: -0.355 local terms energy: -139.612793 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -29.668 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: 10 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -315.498727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.498727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.498727 (E_RNA) where: Base-Base interactions energy: -201.169 where: short stacking energy: -94.676 Base-Backbone interact. energy: -0.596 local terms energy: -113.734079 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -22.679 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: 2 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -347.213049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.213049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.213049 (E_RNA) where: Base-Base interactions energy: -227.571 where: short stacking energy: -110.667 Base-Backbone interact. energy: 0.345 local terms energy: -119.986304 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -17.620 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -25.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -275.516708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.516708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.516708 (E_RNA) where: Base-Base interactions energy: -163.762 where: short stacking energy: -83.309 Base-Backbone interact. energy: -0.364 local terms energy: -111.390290 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -17.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -166.301610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.301610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.301610 (E_RNA) where: Base-Base interactions energy: -82.958 where: short stacking energy: -42.899 Base-Backbone interact. energy: -0.382 local terms energy: -82.962380 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -15.996 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -4.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -150.512297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.512297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.512297 (E_RNA) where: Base-Base interactions energy: -49.067 where: short stacking energy: -48.457 Base-Backbone interact. energy: -0.609 local terms energy: -100.836630 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: 0.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -146.149467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.149467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.149467 (E_RNA) where: Base-Base interactions energy: -70.710 where: short stacking energy: -37.638 Base-Backbone interact. energy: -0.189 local terms energy: -75.250492 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -18.290 flat angles P-C4'-P energy: -9.403 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: 1, replica: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -480.389227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.389227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.389227 (E_RNA) where: Base-Base interactions energy: -320.534 where: short stacking energy: -144.650 Base-Backbone interact. energy: 0.292 local terms energy: -160.147347 where: bonds (distance) C4'-P energy: -32.760 bonds (distance) P-C4' energy: -31.896 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -39.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -430.260328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.260328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.260328 (E_RNA) where: Base-Base interactions energy: -278.662 where: short stacking energy: -135.419 Base-Backbone interact. energy: -0.150 local terms energy: -151.447576 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -42.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -452.618359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.618359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.618359 (E_RNA) where: Base-Base interactions energy: -300.827 where: short stacking energy: -155.459 Base-Backbone interact. energy: -0.144 local terms energy: -151.648048 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -43.832 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: 4, replica: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -403.504858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.504858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.504858 (E_RNA) where: Base-Base interactions energy: -271.319 where: short stacking energy: -107.495 Base-Backbone interact. energy: 2.399 local terms energy: -134.585386 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -29.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -357.812309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.812309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.812309 (E_RNA) where: Base-Base interactions energy: -223.875 where: short stacking energy: -112.272 Base-Backbone interact. energy: -0.257 local terms energy: -133.680465 where: bonds (distance) C4'-P energy: -29.545 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -30.646 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: 92 Temperature: 1.150000 Total energy: -312.321363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.321363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.321363 (E_RNA) where: Base-Base interactions energy: -196.363 where: short stacking energy: -93.845 Base-Backbone interact. energy: -0.311 local terms energy: -115.647129 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -23.795 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: 8 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -301.380375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.380375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.380375 (E_RNA) where: Base-Base interactions energy: -184.625 where: short stacking energy: -85.444 Base-Backbone interact. energy: 2.109 local terms energy: -118.863866 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -20.879 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: 92 Temperature: 1.250000 Total energy: -157.002875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.002875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.002875 (E_RNA) where: Base-Base interactions energy: -58.226 where: short stacking energy: -51.473 Base-Backbone interact. energy: -0.224 local terms energy: -98.552428 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -17.934 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -10.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -145.707239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.707239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.707239 (E_RNA) where: Base-Base interactions energy: -51.039 where: short stacking energy: -36.203 Base-Backbone interact. energy: 0.467 local terms energy: -95.134825 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: 2.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -129.737123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.737123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.737123 (E_RNA) where: Base-Base interactions energy: -41.185 where: short stacking energy: -31.477 Base-Backbone interact. energy: -0.934 local terms energy: -87.618708 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: 7.081 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: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -473.994258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.994258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.994258 (E_RNA) where: Base-Base interactions energy: -317.910 where: short stacking energy: -138.198 Base-Backbone interact. energy: -0.605 local terms energy: -155.479296 where: bonds (distance) C4'-P energy: -32.281 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -37.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -466.423471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.423471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.423471 (E_RNA) where: Base-Base interactions energy: -307.327 where: short stacking energy: -157.059 Base-Backbone interact. energy: 0.050 local terms energy: -159.146315 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -51.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -424.230688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.230688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.230688 (E_RNA) where: Base-Base interactions energy: -283.690 where: short stacking energy: -134.378 Base-Backbone interact. energy: -0.158 local terms energy: -140.382427 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -38.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -401.699434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.699434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.699434 (E_RNA) where: Base-Base interactions energy: -259.132 where: short stacking energy: -126.727 Base-Backbone interact. energy: -0.312 local terms energy: -142.255426 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -34.448 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -36.326 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: 93 Temperature: 1.100000 Total energy: -367.511969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.511969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.511969 (E_RNA) where: Base-Base interactions energy: -236.177 where: short stacking energy: -122.896 Base-Backbone interact. energy: -0.274 local terms energy: -131.060831 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -38.207 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: 6, replica: 8 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -331.837872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.837872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.837872 (E_RNA) where: Base-Base interactions energy: -201.893 where: short stacking energy: -116.532 Base-Backbone interact. energy: -0.863 local terms energy: -129.081765 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -34.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -319.560352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.560352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.560352 (E_RNA) where: Base-Base interactions energy: -210.466 where: short stacking energy: -88.912 Base-Backbone interact. energy: -0.306 local terms energy: -108.788600 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -14.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -201.833494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.833494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.833494 (E_RNA) where: Base-Base interactions energy: -97.456 where: short stacking energy: -61.513 Base-Backbone interact. energy: -0.252 local terms energy: -104.125560 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -33.387 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: -8.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -162.705770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.705770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.705770 (E_RNA) where: Base-Base interactions energy: -63.517 where: short stacking energy: -55.151 Base-Backbone interact. energy: -0.378 local terms energy: -98.810808 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -31.911 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -6.213 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: 1 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -132.347350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.347350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.347350 (E_RNA) where: Base-Base interactions energy: -45.001 where: short stacking energy: -43.572 Base-Backbone interact. energy: -1.230 local terms energy: -86.116797 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: 3.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -482.910351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.910351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.910351 (E_RNA) where: Base-Base interactions energy: -333.409 where: short stacking energy: -137.440 Base-Backbone interact. energy: -1.627 local terms energy: -147.874831 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -40.792 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: 9 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -457.022741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.022741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.022741 (E_RNA) where: Base-Base interactions energy: -295.702 where: short stacking energy: -155.668 Base-Backbone interact. energy: -0.636 local terms energy: -160.684919 where: bonds (distance) C4'-P energy: -30.976 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -417.661486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.661486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.661486 (E_RNA) where: Base-Base interactions energy: -274.360 where: short stacking energy: -118.723 Base-Backbone interact. energy: -0.222 local terms energy: -143.079498 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -32.508 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -40.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -391.846793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.846793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.846793 (E_RNA) where: Base-Base interactions energy: -248.165 where: short stacking energy: -112.086 Base-Backbone interact. energy: -0.264 local terms energy: -143.417358 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -31.880 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: 5, replica: 2 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -357.115382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.115382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.115382 (E_RNA) where: Base-Base interactions energy: -217.032 where: short stacking energy: -105.025 Base-Backbone interact. energy: 0.752 local terms energy: -140.835015 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -27.001 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: 8 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -321.311892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.311892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.311892 (E_RNA) where: Base-Base interactions energy: -190.407 where: short stacking energy: -94.208 Base-Backbone interact. energy: -0.904 local terms energy: -130.000573 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -21.735 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -24.962 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: 10 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -295.974218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.974218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.974218 (E_RNA) where: Base-Base interactions energy: -185.588 where: short stacking energy: -82.204 Base-Backbone interact. energy: -0.155 local terms energy: -110.230332 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -15.466 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -22.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -187.767203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.767203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.767203 (E_RNA) where: Base-Base interactions energy: -88.065 where: short stacking energy: -67.482 Base-Backbone interact. energy: 1.630 local terms energy: -101.331827 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -18.589 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: 94 Temperature: 1.300000 Total energy: -201.308802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.308802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.308802 (E_RNA) where: Base-Base interactions energy: -103.866 where: short stacking energy: -53.836 Base-Backbone interact. energy: -0.187 local terms energy: -97.256047 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -9.602 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: 3 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -136.082690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.082690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.082690 (E_RNA) where: Base-Base interactions energy: -47.840 where: short stacking energy: -45.240 Base-Backbone interact. energy: -0.047 local terms energy: -88.195822 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -22.830 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -5.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -488.709749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.709749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.709749 (E_RNA) where: Base-Base interactions energy: -322.243 where: short stacking energy: -140.055 Base-Backbone interact. energy: -1.148 local terms energy: -165.319248 where: bonds (distance) C4'-P energy: -31.398 bonds (distance) P-C4' energy: -34.088 flat angles C4'-P-C4' energy: -35.367 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -40.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -460.244446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.244446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.244446 (E_RNA) where: Base-Base interactions energy: -297.011 where: short stacking energy: -155.736 Base-Backbone interact. energy: -0.078 local terms energy: -163.155696 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -34.940 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -409.915290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.915290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.915290 (E_RNA) where: Base-Base interactions energy: -262.749 where: short stacking energy: -129.397 Base-Backbone interact. energy: -0.106 local terms energy: -147.060692 where: bonds (distance) C4'-P energy: -31.994 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -35.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -379.068185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.068185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.068185 (E_RNA) where: Base-Base interactions energy: -243.804 where: short stacking energy: -118.641 Base-Backbone interact. energy: -0.083 local terms energy: -135.181955 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -26.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -358.139141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.139141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.139141 (E_RNA) where: Base-Base interactions energy: -220.655 where: short stacking energy: -114.013 Base-Backbone interact. energy: 1.879 local terms energy: -139.363677 where: bonds (distance) C4'-P energy: -31.415 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -28.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -333.462418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.462418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.462418 (E_RNA) where: Base-Base interactions energy: -210.904 where: short stacking energy: -94.593 Base-Backbone interact. energy: -1.177 local terms energy: -121.381449 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -23.927 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: 8 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -310.832289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.832289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.832289 (E_RNA) where: Base-Base interactions energy: -186.774 where: short stacking energy: -90.491 Base-Backbone interact. energy: -0.191 local terms energy: -123.867212 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -23.570 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: 95 Temperature: 1.250000 Total energy: -193.718540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.718540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.718540 (E_RNA) where: Base-Base interactions energy: -96.553 where: short stacking energy: -51.248 Base-Backbone interact. energy: -0.291 local terms energy: -96.874365 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -33.241 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -3.681 tors. eta vs tors. theta energy: -9.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -162.499288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.499288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.499288 (E_RNA) where: Base-Base interactions energy: -63.981 where: short stacking energy: -62.602 Base-Backbone interact. energy: 0.191 local terms energy: -98.709059 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -3.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -135.768333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.768333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.768333 (E_RNA) where: Base-Base interactions energy: -39.517 where: short stacking energy: -34.115 Base-Backbone interact. energy: -0.546 local terms energy: -95.705478 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -15.685 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: 1, replica: 4 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -492.847334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.847334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.847334 (E_RNA) where: Base-Base interactions energy: -341.343 where: short stacking energy: -133.709 Base-Backbone interact. energy: -0.601 local terms energy: -150.903152 where: bonds (distance) C4'-P energy: -28.932 bonds (distance) P-C4' energy: -31.644 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -38.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -452.357374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.357374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.357374 (E_RNA) where: Base-Base interactions energy: -293.178 where: short stacking energy: -153.311 Base-Backbone interact. energy: -0.131 local terms energy: -159.048802 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -45.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -425.258759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.258759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.258759 (E_RNA) where: Base-Base interactions energy: -293.580 where: short stacking energy: -125.371 Base-Backbone interact. energy: -0.491 local terms energy: -131.188020 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -36.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -355.131141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.131141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.131141 (E_RNA) where: Base-Base interactions energy: -232.421 where: short stacking energy: -113.777 Base-Backbone interact. energy: -0.510 local terms energy: -122.200370 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -24.912 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: 5, replica: 2 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -377.295329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.295329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.295329 (E_RNA) where: Base-Base interactions energy: -244.832 where: short stacking energy: -114.853 Base-Backbone interact. energy: -0.332 local terms energy: -132.131119 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -31.105 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: 6, replica: 10 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -347.276058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.276058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.276058 (E_RNA) where: Base-Base interactions energy: -221.190 where: short stacking energy: -105.962 Base-Backbone interact. energy: -0.345 local terms energy: -125.741508 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -28.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -295.349541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.349541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.349541 (E_RNA) where: Base-Base interactions energy: -165.000 where: short stacking energy: -87.829 Base-Backbone interact. energy: -0.157 local terms energy: -130.191980 where: bonds (distance) C4'-P energy: -34.024 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -22.091 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: 8, replica: 1 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -153.301407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.301407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.301407 (E_RNA) where: Base-Base interactions energy: -63.221 where: short stacking energy: -52.361 Base-Backbone interact. energy: -0.685 local terms energy: -89.394893 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: 1.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -143.879944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.879944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.879944 (E_RNA) where: Base-Base interactions energy: -52.650 where: short stacking energy: -39.662 Base-Backbone interact. energy: -0.548 local terms energy: -90.681425 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: 0.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -134.090660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.090660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.090660 (E_RNA) where: Base-Base interactions energy: -49.196 where: short stacking energy: -31.222 Base-Backbone interact. energy: 1.007 local terms energy: -85.901687 where: bonds (distance) C4'-P energy: -29.690 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -16.227 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: 8.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -490.193830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.193830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.193830 (E_RNA) where: Base-Base interactions energy: -334.042 where: short stacking energy: -132.295 Base-Backbone interact. energy: -3.114 local terms energy: -153.037525 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -32.785 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -37.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -461.698112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.698112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.698112 (E_RNA) where: Base-Base interactions energy: -294.618 where: short stacking energy: -148.071 Base-Backbone interact. energy: -0.125 local terms energy: -166.954708 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -46.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -440.480076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.480076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.480076 (E_RNA) where: Base-Base interactions energy: -287.343 where: short stacking energy: -125.224 Base-Backbone interact. energy: 0.104 local terms energy: -153.241509 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -35.072 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -40.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -363.990258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.990258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.990258 (E_RNA) where: Base-Base interactions energy: -221.831 where: short stacking energy: -105.385 Base-Backbone interact. energy: -0.253 local terms energy: -141.905729 where: bonds (distance) C4'-P energy: -32.293 bonds (distance) P-C4' energy: -33.732 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -28.833 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: 5 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -400.325746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.325746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.325746 (E_RNA) where: Base-Base interactions energy: -267.701 where: short stacking energy: -124.558 Base-Backbone interact. energy: -0.391 local terms energy: -132.233644 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -33.494 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: 6, replica: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -359.323201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.323201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.323201 (E_RNA) where: Base-Base interactions energy: -222.843 where: short stacking energy: -108.882 Base-Backbone interact. energy: -0.251 local terms energy: -136.228894 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -30.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -327.540617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.540617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.540617 (E_RNA) where: Base-Base interactions energy: -209.543 where: short stacking energy: -96.322 Base-Backbone interact. energy: 1.234 local terms energy: -119.232365 where: bonds (distance) C4'-P energy: -32.290 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -19.423 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: 6 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -161.940880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.940880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.940880 (E_RNA) where: Base-Base interactions energy: -64.041 where: short stacking energy: -39.186 Base-Backbone interact. energy: -0.731 local terms energy: -97.168808 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -0.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -166.401846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.401846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.401846 (E_RNA) where: Base-Base interactions energy: -84.821 where: short stacking energy: -42.841 Base-Backbone interact. energy: 3.182 local terms energy: -84.763114 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: 3.102 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: 3 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -140.442668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.442668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.442668 (E_RNA) where: Base-Base interactions energy: -46.009 where: short stacking energy: -41.992 Base-Backbone interact. energy: -0.346 local terms energy: -94.087508 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -2.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -491.642428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.642428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.642428 (E_RNA) where: Base-Base interactions energy: -338.930 where: short stacking energy: -143.133 Base-Backbone interact. energy: -1.215 local terms energy: -151.497185 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -40.520 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: 9 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -460.409081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.409081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.409081 (E_RNA) where: Base-Base interactions energy: -301.268 where: short stacking energy: -158.259 Base-Backbone interact. energy: -0.014 local terms energy: -159.126618 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -452.906504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.906504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.906504 (E_RNA) where: Base-Base interactions energy: -305.635 where: short stacking energy: -131.969 Base-Backbone interact. energy: -0.673 local terms energy: -146.598285 where: bonds (distance) C4'-P energy: -30.153 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -45.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -370.782533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.782533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.782533 (E_RNA) where: Base-Base interactions energy: -241.879 where: short stacking energy: -120.303 Base-Backbone interact. energy: 1.027 local terms energy: -129.930214 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -33.698 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: 98 Temperature: 1.100000 Total energy: -401.426748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.426748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.426748 (E_RNA) where: Base-Base interactions energy: -265.283 where: short stacking energy: -117.862 Base-Backbone interact. energy: -0.231 local terms energy: -135.911901 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -33.903 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: 6, replica: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -351.880664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.880664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.880664 (E_RNA) where: Base-Base interactions energy: -223.171 where: short stacking energy: -105.726 Base-Backbone interact. energy: -0.227 local terms energy: -128.482644 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -27.890 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: 7, replica: 8 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -326.159867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.159867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.159867 (E_RNA) where: Base-Base interactions energy: -212.297 where: short stacking energy: -96.376 Base-Backbone interact. energy: 2.434 local terms energy: -116.296035 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -19.599 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -22.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -245.576955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.576955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.576955 (E_RNA) where: Base-Base interactions energy: -131.259 where: short stacking energy: -75.601 Base-Backbone interact. energy: -0.319 local terms energy: -113.998358 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -34.566 flat angles C4'-P-C4' energy: -17.458 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -13.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -146.148970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.148970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.148970 (E_RNA) where: Base-Base interactions energy: -58.338 where: short stacking energy: -40.364 Base-Backbone interact. energy: 0.304 local terms energy: -88.115256 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -22.633 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: 0.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -136.164438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.164438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.164438 (E_RNA) where: Base-Base interactions energy: -38.537 where: short stacking energy: -34.463 Base-Backbone interact. energy: -0.636 local terms energy: -96.991832 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -1.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -483.086679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.086679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.086679 (E_RNA) where: Base-Base interactions energy: -323.463 where: short stacking energy: -139.450 Base-Backbone interact. energy: -0.592 local terms energy: -159.031373 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -36.507 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -41.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -464.364217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.364217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.364217 (E_RNA) where: Base-Base interactions energy: -311.819 where: short stacking energy: -148.439 Base-Backbone interact. energy: -0.942 local terms energy: -151.602844 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -31.765 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -40.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -446.720564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.720564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.720564 (E_RNA) where: Base-Base interactions energy: -307.613 where: short stacking energy: -127.983 Base-Backbone interact. energy: -0.175 local terms energy: -138.932034 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -32.332 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -34.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -370.217735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.217735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.217735 (E_RNA) where: Base-Base interactions energy: -243.614 where: short stacking energy: -108.846 Base-Backbone interact. energy: -0.896 local terms energy: -125.708087 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -22.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -375.744256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.744256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.744256 (E_RNA) where: Base-Base interactions energy: -240.858 where: short stacking energy: -122.742 Base-Backbone interact. energy: 0.863 local terms energy: -135.749132 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -33.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -356.451430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.451430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.451430 (E_RNA) where: Base-Base interactions energy: -216.054 where: short stacking energy: -103.927 Base-Backbone interact. energy: -0.282 local terms energy: -140.115507 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -37.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -311.928765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.928765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.928765 (E_RNA) where: Base-Base interactions energy: -195.050 where: short stacking energy: -94.827 Base-Backbone interact. energy: -1.717 local terms energy: -115.162295 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -18.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -250.201200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.201200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.201200 (E_RNA) where: Base-Base interactions energy: -139.969 where: short stacking energy: -72.539 Base-Backbone interact. energy: -0.425 local terms energy: -109.807749 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -11.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -147.590303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.590303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.590303 (E_RNA) where: Base-Base interactions energy: -48.846 where: short stacking energy: -42.067 Base-Backbone interact. energy: -0.308 local terms energy: -98.437125 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -5.935 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: 10, replica: 1 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -141.879925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.879925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.879925 (E_RNA) where: Base-Base interactions energy: -69.544 where: short stacking energy: -47.427 Base-Backbone interact. energy: -0.275 local terms energy: -72.060679 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -15.677 flat angles P-C4'-P energy: -6.786 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: 1, replica: 4 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -490.509128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.509128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.509128 (E_RNA) where: Base-Base interactions energy: -335.774 where: short stacking energy: -135.512 Base-Backbone interact. energy: -1.412 local terms energy: -153.322515 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -37.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -464.343848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.343848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.343848 (E_RNA) where: Base-Base interactions energy: -300.927 where: short stacking energy: -159.659 Base-Backbone interact. energy: -0.266 local terms energy: -163.150757 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -37.334 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -47.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -449.733829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.733829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.733829 (E_RNA) where: Base-Base interactions energy: -309.334 where: short stacking energy: -129.963 Base-Backbone interact. energy: -0.175 local terms energy: -140.225026 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -35.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -389.974589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.974589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.974589 (E_RNA) where: Base-Base interactions energy: -260.209 where: short stacking energy: -125.316 Base-Backbone interact. energy: -1.428 local terms energy: -128.337091 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -33.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -345.344509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.344509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.344509 (E_RNA) where: Base-Base interactions energy: -221.048 where: short stacking energy: -110.710 Base-Backbone interact. energy: -0.449 local terms energy: -123.847888 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -29.440 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: 10 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -369.275914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.275914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.275914 (E_RNA) where: Base-Base interactions energy: -237.357 where: short stacking energy: -118.861 Base-Backbone interact. energy: -0.815 local terms energy: -131.103792 where: bonds (distance) C4'-P energy: -31.979 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -31.318 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: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -293.866223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.866223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.866223 (E_RNA) where: Base-Base interactions energy: -165.763 where: short stacking energy: -79.630 Base-Backbone interact. energy: -0.253 local terms energy: -127.850675 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -22.091 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: 8, replica: 6 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -240.817696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.817696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.817696 (E_RNA) where: Base-Base interactions energy: -122.816 where: short stacking energy: -69.822 Base-Backbone interact. energy: 0.527 local terms energy: -118.527938 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -19.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -154.649245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.649245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.649245 (E_RNA) where: Base-Base interactions energy: -60.747 where: short stacking energy: -48.821 Base-Backbone interact. energy: -0.241 local terms energy: -93.661086 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -20.902 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -10.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -150.739310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.739310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.739310 (E_RNA) where: Base-Base interactions energy: -63.451 where: short stacking energy: -39.719 Base-Backbone interact. energy: -0.389 local terms energy: -86.899443 where: bonds (distance) C4'-P energy: -32.156 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: 5.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -497.147066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.147066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.147066 (E_RNA) where: Base-Base interactions energy: -338.175 where: short stacking energy: -133.159 Base-Backbone interact. energy: -3.068 local terms energy: -155.904041 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -35.101 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -40.545 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: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -460.396869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.396869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.396869 (E_RNA) where: Base-Base interactions energy: -307.716 where: short stacking energy: -139.341 Base-Backbone interact. energy: -0.153 local terms energy: -152.527811 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -40.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -447.960426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.960426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.960426 (E_RNA) where: Base-Base interactions energy: -283.489 where: short stacking energy: -147.248 Base-Backbone interact. energy: -0.008 local terms energy: -164.463192 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -366.159381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.159381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.159381 (E_RNA) where: Base-Base interactions energy: -233.974 where: short stacking energy: -106.592 Base-Backbone interact. energy: -0.388 local terms energy: -131.797453 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -26.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -365.036865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.036865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.036865 (E_RNA) where: Base-Base interactions energy: -235.484 where: short stacking energy: -99.550 Base-Backbone interact. energy: 0.396 local terms energy: -129.948215 where: bonds (distance) C4'-P energy: -33.280 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -23.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -347.138067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.138067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.138067 (E_RNA) where: Base-Base interactions energy: -212.503 where: short stacking energy: -104.499 Base-Backbone interact. energy: -0.249 local terms energy: -134.385612 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -33.501 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -28.236 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: 7, replica: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -289.009723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.009723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.009723 (E_RNA) where: Base-Base interactions energy: -163.070 where: short stacking energy: -85.804 Base-Backbone interact. energy: 0.247 local terms energy: -126.186468 where: bonds (distance) C4'-P energy: -30.500 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -20.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -161.439158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.439158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.439158 (E_RNA) where: Base-Base interactions energy: -68.284 where: short stacking energy: -59.584 Base-Backbone interact. energy: -0.418 local terms energy: -92.736694 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -18.072 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: 9, replica: 6 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -170.102228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.102228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.102228 (E_RNA) where: Base-Base interactions energy: -85.227 where: short stacking energy: -48.605 Base-Backbone interact. energy: 0.432 local terms energy: -85.307385 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: 4.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -146.640780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.640780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.640780 (E_RNA) where: Base-Base interactions energy: -48.993 where: short stacking energy: -41.881 Base-Backbone interact. energy: 0.121 local terms energy: -97.768445 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -18.733 flat angles P-C4'-P energy: -14.253 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: 1, replica: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -486.293346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.293346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.293346 (E_RNA) where: Base-Base interactions energy: -327.859 where: short stacking energy: -122.877 Base-Backbone interact. energy: -2.486 local terms energy: -155.948529 where: bonds (distance) C4'-P energy: -31.486 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -38.070 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: 2, replica: 7 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -470.725429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.725429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.725429 (E_RNA) where: Base-Base interactions energy: -313.202 where: short stacking energy: -144.149 Base-Backbone interact. energy: -0.029 local terms energy: -157.494493 where: bonds (distance) C4'-P energy: -31.535 bonds (distance) P-C4' energy: -35.421 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -39.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -460.239410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.239410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.239410 (E_RNA) where: Base-Base interactions energy: -305.887 where: short stacking energy: -159.764 Base-Backbone interact. energy: -0.315 local terms energy: -154.038091 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -44.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -366.073557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.073557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.073557 (E_RNA) where: Base-Base interactions energy: -226.636 where: short stacking energy: -97.064 Base-Backbone interact. energy: 0.868 local terms energy: -140.306170 where: bonds (distance) C4'-P energy: -32.125 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -24.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -340.883595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.883595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.883595 (E_RNA) where: Base-Base interactions energy: -200.998 where: short stacking energy: -106.306 Base-Backbone interact. energy: -0.418 local terms energy: -139.467644 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -32.439 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: 2 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -344.348529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.348529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.348529 (E_RNA) where: Base-Base interactions energy: -223.001 where: short stacking energy: -110.755 Base-Backbone interact. energy: 0.821 local terms energy: -122.168095 where: bonds (distance) C4'-P energy: -29.250 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -31.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -282.145613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.145613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.145613 (E_RNA) where: Base-Base interactions energy: -176.728 where: short stacking energy: -89.031 Base-Backbone interact. energy: -0.202 local terms energy: -105.214894 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -22.599 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -23.230 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: 102 Temperature: 1.250000 Total energy: -151.303552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.303552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.303552 (E_RNA) where: Base-Base interactions energy: -65.368 where: short stacking energy: -48.411 Base-Backbone interact. energy: -0.271 local terms energy: -85.664721 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -17.888 flat angles P-C4'-P energy: -18.322 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: 9, replica: 3 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -150.627721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.627721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.627721 (E_RNA) where: Base-Base interactions energy: -51.728 where: short stacking energy: -30.512 Base-Backbone interact. energy: -0.822 local terms energy: -98.077521 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -21.954 flat angles P-C4'-P energy: -17.695 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: 10, replica: 6 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -131.852580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.852580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.852580 (E_RNA) where: Base-Base interactions energy: -43.767 where: short stacking energy: -43.767 Base-Backbone interact. energy: -0.085 local terms energy: -87.999738 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -6.083 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: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -486.314124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.314124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.314124 (E_RNA) where: Base-Base interactions energy: -326.677 where: short stacking energy: -143.710 Base-Backbone interact. energy: -1.832 local terms energy: -157.805589 where: bonds (distance) C4'-P energy: -32.933 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -39.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -483.450740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.450740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.450740 (E_RNA) where: Base-Base interactions energy: -328.670 where: short stacking energy: -152.773 Base-Backbone interact. energy: -0.475 local terms energy: -154.305284 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -450.770051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.770051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.770051 (E_RNA) where: Base-Base interactions energy: -296.620 where: short stacking energy: -147.268 Base-Backbone interact. energy: -0.210 local terms energy: -153.940154 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -44.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -339.455079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.455079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.455079 (E_RNA) where: Base-Base interactions energy: -213.816 where: short stacking energy: -111.196 Base-Backbone interact. energy: -0.200 local terms energy: -125.438625 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -21.204 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: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -354.467075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.467075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.467075 (E_RNA) where: Base-Base interactions energy: -235.092 where: short stacking energy: -118.352 Base-Backbone interact. energy: -0.530 local terms energy: -118.845303 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -25.158 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: 103 Temperature: 1.150000 Total energy: -307.188445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.188445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.188445 (E_RNA) where: Base-Base interactions energy: -187.981 where: short stacking energy: -102.592 Base-Backbone interact. energy: -0.043 local terms energy: -119.165064 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -26.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -342.708849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.708849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.708849 (E_RNA) where: Base-Base interactions energy: -221.534 where: short stacking energy: -102.646 Base-Backbone interact. energy: -0.124 local terms energy: -121.051104 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -31.790 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: 103 Temperature: 1.250000 Total energy: -148.236905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.236905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.236905 (E_RNA) where: Base-Base interactions energy: -66.072 where: short stacking energy: -52.892 Base-Backbone interact. energy: 0.772 local terms energy: -82.937423 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -22.003 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -4.207 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: 9, replica: 1 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -170.201980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.201980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.201980 (E_RNA) where: Base-Base interactions energy: -77.077 where: short stacking energy: -46.632 Base-Backbone interact. energy: -0.716 local terms energy: -92.408557 where: bonds (distance) C4'-P energy: -10.508 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -17.193 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: 10, replica: 6 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -135.871795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.871795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.871795 (E_RNA) where: Base-Base interactions energy: -51.829 where: short stacking energy: -51.443 Base-Backbone interact. energy: 1.374 local terms energy: -85.416279 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -19.458 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -3.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -480.011532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.011532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.011532 (E_RNA) where: Base-Base interactions energy: -324.903 where: short stacking energy: -143.191 Base-Backbone interact. energy: -0.349 local terms energy: -154.758853 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -43.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -477.952195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.952195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.952195 (E_RNA) where: Base-Base interactions energy: -324.796 where: short stacking energy: -138.864 Base-Backbone interact. energy: -1.092 local terms energy: -152.064245 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -33.148 flat angles C4'-P-C4' energy: -35.721 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -35.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -449.139842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.139842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.139842 (E_RNA) where: Base-Base interactions energy: -291.742 where: short stacking energy: -158.352 Base-Backbone interact. energy: 1.156 local terms energy: -158.553854 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -45.601 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: 10 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -376.183281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.183281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.183281 (E_RNA) where: Base-Base interactions energy: -235.697 where: short stacking energy: -120.887 Base-Backbone interact. energy: -0.023 local terms energy: -140.463179 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -33.897 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -35.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -360.340898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.340898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.340898 (E_RNA) where: Base-Base interactions energy: -225.876 where: short stacking energy: -107.151 Base-Backbone interact. energy: -0.524 local terms energy: -133.940893 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -35.071 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: 8 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -283.178431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.178431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.178431 (E_RNA) where: Base-Base interactions energy: -159.898 where: short stacking energy: -90.088 Base-Backbone interact. energy: 1.155 local terms energy: -124.435458 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -22.757 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: 7, replica: 2 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -321.560932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.560932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.560932 (E_RNA) where: Base-Base interactions energy: -197.890 where: short stacking energy: -87.583 Base-Backbone interact. energy: -0.172 local terms energy: -123.499130 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -22.948 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: 8, replica: 3 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -165.353288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.353288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.353288 (E_RNA) where: Base-Base interactions energy: -70.796 where: short stacking energy: -59.169 Base-Backbone interact. energy: 0.139 local terms energy: -94.696601 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -22.906 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -11.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -141.075711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.075711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.075711 (E_RNA) where: Base-Base interactions energy: -49.710 where: short stacking energy: -44.438 Base-Backbone interact. energy: 1.243 local terms energy: -92.608222 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -6.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -171.491610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.491610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.491610 (E_RNA) where: Base-Base interactions energy: -84.631 where: short stacking energy: -52.670 Base-Backbone interact. energy: -0.331 local terms energy: -86.529003 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -20.076 flat angles P-C4'-P energy: -8.713 tors. eta vs tors. theta energy: -5.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -494.861330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.861330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.861330 (E_RNA) where: Base-Base interactions energy: -336.804 where: short stacking energy: -150.942 Base-Backbone interact. energy: -0.260 local terms energy: -157.797152 where: bonds (distance) C4'-P energy: -29.582 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -45.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -459.067198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.067198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.067198 (E_RNA) where: Base-Base interactions energy: -294.961 where: short stacking energy: -148.462 Base-Backbone interact. energy: -0.023 local terms energy: -164.082481 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -33.810 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -463.670854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.670854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.670854 (E_RNA) where: Base-Base interactions energy: -311.282 where: short stacking energy: -139.736 Base-Backbone interact. energy: 0.133 local terms energy: -152.521982 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -40.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -375.783948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.783948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.783948 (E_RNA) where: Base-Base interactions energy: -238.151 where: short stacking energy: -128.377 Base-Backbone interact. energy: -0.032 local terms energy: -137.600353 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -32.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -367.435905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.435905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.435905 (E_RNA) where: Base-Base interactions energy: -234.568 where: short stacking energy: -105.233 Base-Backbone interact. energy: -0.169 local terms energy: -132.698857 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -29.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -351.181534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.181534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.181534 (E_RNA) where: Base-Base interactions energy: -213.622 where: short stacking energy: -112.600 Base-Backbone interact. energy: 0.392 local terms energy: -137.951763 where: bonds (distance) C4'-P energy: -31.849 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -34.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -292.055732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.055732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.055732 (E_RNA) where: Base-Base interactions energy: -170.526 where: short stacking energy: -82.885 Base-Backbone interact. energy: -1.501 local terms energy: -120.028274 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -25.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -155.650494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.650494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.650494 (E_RNA) where: Base-Base interactions energy: -62.384 where: short stacking energy: -56.909 Base-Backbone interact. energy: 0.178 local terms energy: -93.443891 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -16.752 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: 9, replica: 3 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -149.309164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.309164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.309164 (E_RNA) where: Base-Base interactions energy: -64.220 where: short stacking energy: -49.096 Base-Backbone interact. energy: -0.598 local terms energy: -84.490635 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -11.460 tors. eta vs tors. theta energy: -6.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -142.110993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.110993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.110993 (E_RNA) where: Base-Base interactions energy: -59.774 where: short stacking energy: -39.348 Base-Backbone interact. energy: 0.329 local terms energy: -82.666329 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -2.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -492.147754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.147754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.147754 (E_RNA) where: Base-Base interactions energy: -329.007 where: short stacking energy: -152.103 Base-Backbone interact. energy: -0.753 local terms energy: -162.387650 where: bonds (distance) C4'-P energy: -29.408 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -44.642 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: 9 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -464.944273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.944273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.944273 (E_RNA) where: Base-Base interactions energy: -300.961 where: short stacking energy: -155.475 Base-Backbone interact. energy: -0.151 local terms energy: -163.831827 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -50.677 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: 3, replica: 4 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -460.730874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.730874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.730874 (E_RNA) where: Base-Base interactions energy: -313.859 where: short stacking energy: -142.457 Base-Backbone interact. energy: 1.308 local terms energy: -148.180262 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -42.464 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: 106 Temperature: 1.050000 Total energy: -402.395928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.395928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.395928 (E_RNA) where: Base-Base interactions energy: -257.187 where: short stacking energy: -126.985 Base-Backbone interact. energy: -0.101 local terms energy: -145.108703 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -38.228 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: 2 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -365.880080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.880080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.880080 (E_RNA) where: Base-Base interactions energy: -243.587 where: short stacking energy: -115.784 Base-Backbone interact. energy: -0.217 local terms energy: -122.075904 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -30.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -370.126575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.126575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.126575 (E_RNA) where: Base-Base interactions energy: -221.685 where: short stacking energy: -108.432 Base-Backbone interact. energy: -0.263 local terms energy: -148.178269 where: bonds (distance) C4'-P energy: -32.219 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -31.870 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: 8 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -300.905063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.905063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.905063 (E_RNA) where: Base-Base interactions energy: -186.708 where: short stacking energy: -87.292 Base-Backbone interact. energy: -0.264 local terms energy: -113.932922 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -13.609 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: 106 Temperature: 1.250000 Total energy: -166.631661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.631661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.631661 (E_RNA) where: Base-Base interactions energy: -70.392 where: short stacking energy: -52.843 Base-Backbone interact. energy: -0.460 local terms energy: -95.780125 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -1.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -175.664973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.664973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.664973 (E_RNA) where: Base-Base interactions energy: -87.117 where: short stacking energy: -61.382 Base-Backbone interact. energy: -1.247 local terms energy: -87.301043 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -5.979 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: 1 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -124.952866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.952866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.952866 (E_RNA) where: Base-Base interactions energy: -45.919 where: short stacking energy: -25.742 Base-Backbone interact. energy: -0.302 local terms energy: -78.731577 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: 8.446 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: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -487.687441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.687441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.687441 (E_RNA) where: Base-Base interactions energy: -323.187 where: short stacking energy: -153.915 Base-Backbone interact. energy: -0.076 local terms energy: -164.424371 where: bonds (distance) C4'-P energy: -29.809 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -45.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -487.235602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.235602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.235602 (E_RNA) where: Base-Base interactions energy: -338.483 where: short stacking energy: -144.185 Base-Backbone interact. energy: 0.415 local terms energy: -149.167404 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -42.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -472.628711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.628711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.628711 (E_RNA) where: Base-Base interactions energy: -318.264 where: short stacking energy: -151.030 Base-Backbone interact. energy: -0.204 local terms energy: -154.160832 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -44.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -419.707367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.707367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.707367 (E_RNA) where: Base-Base interactions energy: -276.756 where: short stacking energy: -118.350 Base-Backbone interact. energy: -0.098 local terms energy: -142.853720 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -35.813 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: 2 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -361.630206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.630206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.630206 (E_RNA) where: Base-Base interactions energy: -237.432 where: short stacking energy: -115.109 Base-Backbone interact. energy: -2.023 local terms energy: -122.175251 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -31.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -344.227413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.227413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.227413 (E_RNA) where: Base-Base interactions energy: -216.448 where: short stacking energy: -107.720 Base-Backbone interact. energy: -0.187 local terms energy: -127.592096 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -34.082 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: 8 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -247.902531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.902531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.902531 (E_RNA) where: Base-Base interactions energy: -148.221 where: short stacking energy: -78.277 Base-Backbone interact. energy: -1.554 local terms energy: -98.127107 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -10.684 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: 6 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -154.572760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.572760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.572760 (E_RNA) where: Base-Base interactions energy: -61.006 where: short stacking energy: -51.777 Base-Backbone interact. energy: -0.630 local terms energy: -92.936260 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -13.903 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: 9, replica: 3 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -148.067609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.067609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.067609 (E_RNA) where: Base-Base interactions energy: -66.671 where: short stacking energy: -39.012 Base-Backbone interact. energy: -0.363 local terms energy: -81.033113 where: bonds (distance) C4'-P energy: -31.473 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: 7.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -139.848820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.848820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.848820 (E_RNA) where: Base-Base interactions energy: -48.054 where: short stacking energy: -37.207 Base-Backbone interact. energy: -0.411 local terms energy: -91.383802 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -0.429 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: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -495.325269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.325269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.325269 (E_RNA) where: Base-Base interactions energy: -329.916 where: short stacking energy: -153.009 Base-Backbone interact. energy: -0.093 local terms energy: -165.316351 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -32.609 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -50.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -482.518611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.518611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.518611 (E_RNA) where: Base-Base interactions energy: -323.085 where: short stacking energy: -136.029 Base-Backbone interact. energy: -2.194 local terms energy: -157.239591 where: bonds (distance) C4'-P energy: -31.093 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -37.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -461.140288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.140288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.140288 (E_RNA) where: Base-Base interactions energy: -312.703 where: short stacking energy: -161.065 Base-Backbone interact. energy: -0.490 local terms energy: -147.946740 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -47.885 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: 10 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -380.548737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.548737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.548737 (E_RNA) where: Base-Base interactions energy: -237.850 where: short stacking energy: -108.406 Base-Backbone interact. energy: -0.118 local terms energy: -142.580225 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -35.678 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -33.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -377.912641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.912641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.912641 (E_RNA) where: Base-Base interactions energy: -241.594 where: short stacking energy: -117.055 Base-Backbone interact. energy: -1.383 local terms energy: -134.935280 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -33.837 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: 6, replica: 2 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -348.893621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.893621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.893621 (E_RNA) where: Base-Base interactions energy: -210.976 where: short stacking energy: -92.897 Base-Backbone interact. energy: 0.108 local terms energy: -138.025450 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -26.696 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: 7, replica: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -249.045088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.045088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.045088 (E_RNA) where: Base-Base interactions energy: -148.489 where: short stacking energy: -82.326 Base-Backbone interact. energy: -0.564 local terms energy: -99.992208 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -17.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -148.950732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.950732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.950732 (E_RNA) where: Base-Base interactions energy: -49.956 where: short stacking energy: -46.454 Base-Backbone interact. energy: 0.220 local terms energy: -99.214523 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -3.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -135.947637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.947637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.947637 (E_RNA) where: Base-Base interactions energy: -46.583 where: short stacking energy: -38.475 Base-Backbone interact. energy: -0.385 local terms energy: -88.980238 where: bonds (distance) C4'-P energy: -30.691 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: 3.946 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: 1 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -135.432707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.432707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.432707 (E_RNA) where: Base-Base interactions energy: -57.805 where: short stacking energy: -53.819 Base-Backbone interact. energy: 1.742 local terms energy: -79.369591 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -9.803 tors. eta vs tors. theta energy: -3.409 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: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -493.605419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.605419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.605419 (E_RNA) where: Base-Base interactions energy: -328.660 where: short stacking energy: -154.015 Base-Backbone interact. energy: -0.032 local terms energy: -164.913709 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -33.517 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -28.848 tors. eta vs tors. theta energy: -45.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -480.896700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.896700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.896700 (E_RNA) where: Base-Base interactions energy: -325.009 where: short stacking energy: -131.161 Base-Backbone interact. energy: -0.879 local terms energy: -155.008607 where: bonds (distance) C4'-P energy: -35.268 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -42.178 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: 3, replica: 9 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -461.635491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.635491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.635491 (E_RNA) where: Base-Base interactions energy: -295.958 where: short stacking energy: -149.864 Base-Backbone interact. energy: -0.049 local terms energy: -165.628458 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -46.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -386.679007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.679007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.679007 (E_RNA) where: Base-Base interactions energy: -246.261 where: short stacking energy: -130.112 Base-Backbone interact. energy: -0.014 local terms energy: -140.404103 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -32.993 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: 10 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -358.596365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.596365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.596365 (E_RNA) where: Base-Base interactions energy: -233.471 where: short stacking energy: -109.305 Base-Backbone interact. energy: -0.308 local terms energy: -124.817578 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -31.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -349.864846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.864846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.864846 (E_RNA) where: Base-Base interactions energy: -235.788 where: short stacking energy: -98.933 Base-Backbone interact. energy: 2.450 local terms energy: -116.527039 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -24.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -250.777273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.777273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.777273 (E_RNA) where: Base-Base interactions energy: -144.704 where: short stacking energy: -88.780 Base-Backbone interact. energy: -2.241 local terms energy: -103.832509 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -22.000 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -17.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -218.525519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.525519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.525519 (E_RNA) where: Base-Base interactions energy: -125.507 where: short stacking energy: -59.258 Base-Backbone interact. energy: -0.309 local terms energy: -92.709807 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -8.278 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: 6 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -140.734800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.734800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.734800 (E_RNA) where: Base-Base interactions energy: -49.060 where: short stacking energy: -44.513 Base-Backbone interact. energy: -0.435 local terms energy: -91.240342 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -14.193 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: 10, replica: 1 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -140.146108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.146108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.146108 (E_RNA) where: Base-Base interactions energy: -53.750 where: short stacking energy: -46.986 Base-Backbone interact. energy: -1.824 local terms energy: -84.572670 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -1.314 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: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -495.250397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.250397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.250397 (E_RNA) where: Base-Base interactions energy: -328.027 where: short stacking energy: -145.299 Base-Backbone interact. energy: -0.124 local terms energy: -167.099444 where: bonds (distance) C4'-P energy: -31.042 bonds (distance) P-C4' energy: -36.187 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -42.754 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: 4 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -482.407167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.407167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.407167 (E_RNA) where: Base-Base interactions energy: -326.500 where: short stacking energy: -131.784 Base-Backbone interact. energy: 1.268 local terms energy: -157.175288 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -34.031 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -44.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -447.559605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.559605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.559605 (E_RNA) where: Base-Base interactions energy: -305.339 where: short stacking energy: -148.903 Base-Backbone interact. energy: -0.301 local terms energy: -141.919366 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -43.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -357.591714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.591714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.591714 (E_RNA) where: Base-Base interactions energy: -228.993 where: short stacking energy: -110.843 Base-Backbone interact. energy: -0.203 local terms energy: -128.396629 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -28.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -349.253446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.253446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.253446 (E_RNA) where: Base-Base interactions energy: -216.930 where: short stacking energy: -104.112 Base-Backbone interact. energy: -0.110 local terms energy: -132.213661 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -28.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -363.275874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.275874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.275874 (E_RNA) where: Base-Base interactions energy: -236.495 where: short stacking energy: -100.929 Base-Backbone interact. energy: -0.053 local terms energy: -126.728343 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -28.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -251.504273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.504273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.504273 (E_RNA) where: Base-Base interactions energy: -141.848 where: short stacking energy: -64.377 Base-Backbone interact. energy: -0.302 local terms energy: -109.354637 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -24.551 flat angles P-C4'-P energy: -13.609 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: 8, replica: 3 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -219.101881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.101881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.101881 (E_RNA) where: Base-Base interactions energy: -123.157 where: short stacking energy: -54.622 Base-Backbone interact. energy: -0.294 local terms energy: -95.650639 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -7.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -146.280192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.280192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.280192 (E_RNA) where: Base-Base interactions energy: -47.926 where: short stacking energy: -39.892 Base-Backbone interact. energy: -0.293 local terms energy: -98.060790 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -23.354 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: 110 Temperature: 1.350000 Total energy: -158.295294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.295294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.295294 (E_RNA) where: Base-Base interactions energy: -79.410 where: short stacking energy: -47.531 Base-Backbone interact. energy: 0.601 local terms energy: -79.486323 where: bonds (distance) C4'-P energy: -13.542 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -18.134 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -3.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -493.609170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.609170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.609170 (E_RNA) where: Base-Base interactions energy: -334.676 where: short stacking energy: -145.372 Base-Backbone interact. energy: 0.584 local terms energy: -159.517607 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -33.451 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -45.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -486.630727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.630727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.630727 (E_RNA) where: Base-Base interactions energy: -327.604 where: short stacking energy: -141.338 Base-Backbone interact. energy: -0.704 local terms energy: -158.323089 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -44.539 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: 3, replica: 9 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -440.251640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.251640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.251640 (E_RNA) where: Base-Base interactions energy: -287.899 where: short stacking energy: -147.802 Base-Backbone interact. energy: -0.053 local terms energy: -152.299138 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -32.667 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -43.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -368.684466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.684466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.684466 (E_RNA) where: Base-Base interactions energy: -231.371 where: short stacking energy: -111.886 Base-Backbone interact. energy: -0.124 local terms energy: -137.189239 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -33.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -382.254444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.254444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.254444 (E_RNA) where: Base-Base interactions energy: -252.334 where: short stacking energy: -116.325 Base-Backbone interact. energy: -0.370 local terms energy: -129.550441 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -30.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -382.048903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.048903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.048903 (E_RNA) where: Base-Base interactions energy: -261.006 where: short stacking energy: -111.759 Base-Backbone interact. energy: -0.321 local terms energy: -120.722109 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -20.119 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: 8 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -263.729004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.729004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.729004 (E_RNA) where: Base-Base interactions energy: -143.034 where: short stacking energy: -82.085 Base-Backbone interact. energy: -0.359 local terms energy: -120.336617 where: bonds (distance) C4'-P energy: -32.294 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -22.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -232.854551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.854551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.854551 (E_RNA) where: Base-Base interactions energy: -126.615 where: short stacking energy: -66.792 Base-Backbone interact. energy: -0.371 local terms energy: -105.868103 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -32.240 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: -13.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -134.991320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.991320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.991320 (E_RNA) where: Base-Base interactions energy: -50.442 where: short stacking energy: -46.851 Base-Backbone interact. energy: -0.231 local terms energy: -84.318857 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -9.399 tors. eta vs tors. theta energy: -0.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -136.226811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.226811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.226811 (E_RNA) where: Base-Base interactions energy: -47.145 where: short stacking energy: -30.797 Base-Backbone interact. energy: 0.434 local terms energy: -89.515470 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: 6.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -494.431944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.431944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.431944 (E_RNA) where: Base-Base interactions energy: -338.429 where: short stacking energy: -150.519 Base-Backbone interact. energy: -0.266 local terms energy: -155.737285 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -35.490 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -43.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -480.424488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.424488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.424488 (E_RNA) where: Base-Base interactions energy: -331.286 where: short stacking energy: -145.134 Base-Backbone interact. energy: -1.488 local terms energy: -147.649906 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -38.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -453.538075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.538075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.538075 (E_RNA) where: Base-Base interactions energy: -302.881 where: short stacking energy: -160.123 Base-Backbone interact. energy: -0.013 local terms energy: -150.643902 where: bonds (distance) C4'-P energy: -29.797 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -45.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -361.742057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.742057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.742057 (E_RNA) where: Base-Base interactions energy: -234.755 where: short stacking energy: -122.631 Base-Backbone interact. energy: -0.129 local terms energy: -126.858386 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -29.169 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: 2 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -355.920803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.920803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.920803 (E_RNA) where: Base-Base interactions energy: -225.582 where: short stacking energy: -106.156 Base-Backbone interact. energy: -0.500 local terms energy: -129.838523 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -25.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -345.152157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.152157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.152157 (E_RNA) where: Base-Base interactions energy: -214.773 where: short stacking energy: -104.291 Base-Backbone interact. energy: -0.057 local terms energy: -130.322361 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -27.948 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: 3 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -254.137675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.137675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.137675 (E_RNA) where: Base-Base interactions energy: -142.322 where: short stacking energy: -60.341 Base-Backbone interact. energy: -0.252 local terms energy: -111.563650 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -8.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -246.483302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.483302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.483302 (E_RNA) where: Base-Base interactions energy: -136.186 where: short stacking energy: -72.939 Base-Backbone interact. energy: -0.121 local terms energy: -110.175856 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -20.033 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -16.376 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: 6 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -142.633986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.633986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.633986 (E_RNA) where: Base-Base interactions energy: -64.824 where: short stacking energy: -39.590 Base-Backbone interact. energy: -1.017 local terms energy: -76.793302 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -10.443 tors. eta vs tors. theta energy: 6.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -128.721609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.721609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.721609 (E_RNA) where: Base-Base interactions energy: -49.009 where: short stacking energy: -42.383 Base-Backbone interact. energy: -0.512 local terms energy: -79.201024 where: bonds (distance) C4'-P energy: -30.455 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -20.867 flat angles P-C4'-P energy: -9.310 tors. eta vs tors. theta energy: 4.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -506.114040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.114040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.114040 (E_RNA) where: Base-Base interactions energy: -340.357 where: short stacking energy: -144.866 Base-Backbone interact. energy: -0.299 local terms energy: -165.458313 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -35.576 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -46.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -447.678900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.678900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.678900 (E_RNA) where: Base-Base interactions energy: -288.995 where: short stacking energy: -155.316 Base-Backbone interact. energy: 1.452 local terms energy: -160.135225 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -48.237 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: 3, replica: 4 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -471.950817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.950817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.950817 (E_RNA) where: Base-Base interactions energy: -314.810 where: short stacking energy: -130.193 Base-Backbone interact. energy: -1.927 local terms energy: -155.213206 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -32.667 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -42.548 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: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -390.858524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.858524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.858524 (E_RNA) where: Base-Base interactions energy: -246.643 where: short stacking energy: -110.704 Base-Backbone interact. energy: -0.005 local terms energy: -144.210024 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -37.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -338.841836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.841836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.841836 (E_RNA) where: Base-Base interactions energy: -201.387 where: short stacking energy: -102.968 Base-Backbone interact. energy: -0.294 local terms energy: -137.160079 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -30.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -351.396987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.396987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.396987 (E_RNA) where: Base-Base interactions energy: -215.492 where: short stacking energy: -105.540 Base-Backbone interact. energy: -0.132 local terms energy: -135.772721 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -28.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -258.070347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.070347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.070347 (E_RNA) where: Base-Base interactions energy: -156.260 where: short stacking energy: -80.271 Base-Backbone interact. energy: 0.427 local terms energy: -102.237729 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -19.735 flat angles P-C4'-P energy: -18.617 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: 8, replica: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -235.813933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.813933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.813933 (E_RNA) where: Base-Base interactions energy: -150.163 where: short stacking energy: -66.599 Base-Backbone interact. energy: 2.706 local terms energy: -88.357287 where: bonds (distance) C4'-P energy: -12.436 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -11.742 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: 6 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -154.580336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.580336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.580336 (E_RNA) where: Base-Base interactions energy: -61.951 where: short stacking energy: -50.407 Base-Backbone interact. energy: -0.534 local terms energy: -92.095497 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -6.883 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: 1 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -142.735155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.735155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.735155 (E_RNA) where: Base-Base interactions energy: -63.586 where: short stacking energy: -55.334 Base-Backbone interact. energy: -0.253 local terms energy: -78.896269 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -3.972 tors. eta vs tors. theta energy: -1.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -500.723293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.723293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.723293 (E_RNA) where: Base-Base interactions energy: -339.117 where: short stacking energy: -144.716 Base-Backbone interact. energy: -0.832 local terms energy: -160.774476 where: bonds (distance) C4'-P energy: -31.415 bonds (distance) P-C4' energy: -32.491 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -43.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -456.453420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.453420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.453420 (E_RNA) where: Base-Base interactions energy: -293.648 where: short stacking energy: -144.475 Base-Backbone interact. energy: -0.621 local terms energy: -162.183903 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -44.310 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: 3, replica: 4 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -464.338218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.338218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.338218 (E_RNA) where: Base-Base interactions energy: -330.696 where: short stacking energy: -147.647 Base-Backbone interact. energy: -0.466 local terms energy: -133.175755 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -42.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -389.134240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.134240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.134240 (E_RNA) where: Base-Base interactions energy: -247.045 where: short stacking energy: -118.788 Base-Backbone interact. energy: 0.131 local terms energy: -142.219667 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -36.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -367.521534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.521534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.521534 (E_RNA) where: Base-Base interactions energy: -237.814 where: short stacking energy: -113.536 Base-Backbone interact. energy: -0.769 local terms energy: -128.939217 where: bonds (distance) C4'-P energy: -33.296 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -29.958 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: 6, replica: 10 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -321.510333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.510333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.510333 (E_RNA) where: Base-Base interactions energy: -208.152 where: short stacking energy: -95.347 Base-Backbone interact. energy: -0.319 local terms energy: -113.039876 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -22.687 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -17.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -257.034002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.034002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.034002 (E_RNA) where: Base-Base interactions energy: -147.708 where: short stacking energy: -74.692 Base-Backbone interact. energy: 0.770 local terms energy: -110.095200 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -14.106 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: 8, replica: 3 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -251.265954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.265954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.265954 (E_RNA) where: Base-Base interactions energy: -152.621 where: short stacking energy: -73.862 Base-Backbone interact. energy: -1.223 local terms energy: -97.421886 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -22.250 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -5.381 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: 9, replica: 1 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -153.262357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.262357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.262357 (E_RNA) where: Base-Base interactions energy: -59.602 where: short stacking energy: -52.915 Base-Backbone interact. energy: -0.074 local terms energy: -93.586538 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -15.706 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -10.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -140.869848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.869848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.869848 (E_RNA) where: Base-Base interactions energy: -49.419 where: short stacking energy: -45.170 Base-Backbone interact. energy: -0.454 local terms energy: -90.996734 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -16.110 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -6.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -490.814019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.814019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.814019 (E_RNA) where: Base-Base interactions energy: -336.016 where: short stacking energy: -140.444 Base-Backbone interact. energy: 1.449 local terms energy: -156.246994 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -45.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -455.244063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.244063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.244063 (E_RNA) where: Base-Base interactions energy: -296.725 where: short stacking energy: -145.708 Base-Backbone interact. energy: -0.005 local terms energy: -158.513206 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: -45.623 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: 115 Temperature: 1.000000 Total energy: -456.258608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.258608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.258608 (E_RNA) where: Base-Base interactions energy: -311.741 where: short stacking energy: -133.246 Base-Backbone interact. energy: 1.675 local terms energy: -146.192567 where: bonds (distance) C4'-P energy: -32.504 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -35.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -363.222208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.222208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.222208 (E_RNA) where: Base-Base interactions energy: -234.307 where: short stacking energy: -103.155 Base-Backbone interact. energy: -0.282 local terms energy: -128.632950 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -20.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -376.478218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.478218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.478218 (E_RNA) where: Base-Base interactions energy: -251.038 where: short stacking energy: -121.261 Base-Backbone interact. energy: -0.027 local terms energy: -125.412556 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -35.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -361.532558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.532558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.532558 (E_RNA) where: Base-Base interactions energy: -221.438 where: short stacking energy: -115.175 Base-Backbone interact. energy: -0.663 local terms energy: -139.431851 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -29.634 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: 7, replica: 8 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -237.690512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.690512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.690512 (E_RNA) where: Base-Base interactions energy: -151.190 where: short stacking energy: -74.457 Base-Backbone interact. energy: 0.310 local terms energy: -86.809942 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: -12.125 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: 8, replica: 3 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -252.798724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.798724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.798724 (E_RNA) where: Base-Base interactions energy: -149.321 where: short stacking energy: -68.582 Base-Backbone interact. energy: 0.725 local terms energy: -104.203218 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -20.445 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -14.556 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: 1 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -188.644536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.644536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.644536 (E_RNA) where: Base-Base interactions energy: -81.067 where: short stacking energy: -47.294 Base-Backbone interact. energy: 0.948 local terms energy: -108.525260 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -19.379 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -7.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -126.208685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.208685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.208685 (E_RNA) where: Base-Base interactions energy: -45.038 where: short stacking energy: -37.556 Base-Backbone interact. energy: -0.398 local terms energy: -80.773032 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -8.131 tors. eta vs tors. theta energy: 2.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -494.201970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.201970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.201970 (E_RNA) where: Base-Base interactions energy: -330.417 where: short stacking energy: -140.360 Base-Backbone interact. energy: -0.448 local terms energy: -163.337582 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -33.843 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -43.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -454.547646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.547646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.547646 (E_RNA) where: Base-Base interactions energy: -292.898 where: short stacking energy: -146.479 Base-Backbone interact. energy: 0.212 local terms energy: -161.862216 where: bonds (distance) C4'-P energy: -33.160 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -46.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -460.323234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.323234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.323234 (E_RNA) where: Base-Base interactions energy: -317.613 where: short stacking energy: -130.804 Base-Backbone interact. energy: -1.006 local terms energy: -141.704318 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -32.210 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: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -392.552959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.552959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.552959 (E_RNA) where: Base-Base interactions energy: -258.801 where: short stacking energy: -121.150 Base-Backbone interact. energy: -0.271 local terms energy: -133.480726 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -30.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -347.742449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.742449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.742449 (E_RNA) where: Base-Base interactions energy: -214.158 where: short stacking energy: -98.669 Base-Backbone interact. energy: -0.249 local terms energy: -133.335936 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -26.941 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: 10 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -341.162097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.162097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.162097 (E_RNA) where: Base-Base interactions energy: -222.012 where: short stacking energy: -106.821 Base-Backbone interact. energy: -0.334 local terms energy: -118.816507 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -7.812 tors. eta vs tors. theta energy: -30.868 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: 3 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -268.901965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.901965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.901965 (E_RNA) where: Base-Base interactions energy: -146.193 where: short stacking energy: -67.630 Base-Backbone interact. energy: -0.526 local terms energy: -122.183507 where: bonds (distance) C4'-P energy: -33.461 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -17.753 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: 8, replica: 8 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -221.695245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.695245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.695245 (E_RNA) where: Base-Base interactions energy: -128.155 where: short stacking energy: -52.807 Base-Backbone interact. energy: -0.454 local terms energy: -93.086305 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -13.783 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -7.521 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: 9, replica: 6 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -158.629243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.629243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.629243 (E_RNA) where: Base-Base interactions energy: -76.506 where: short stacking energy: -48.288 Base-Backbone interact. energy: -0.452 local terms energy: -81.670782 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -1.779 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: 1 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -189.812208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.812208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.812208 (E_RNA) where: Base-Base interactions energy: -105.149 where: short stacking energy: -58.628 Base-Backbone interact. energy: -0.283 local terms energy: -84.380314 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -21.734 flat angles P-C4'-P energy: -5.482 tors. eta vs tors. theta energy: -3.169 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: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -494.279911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.279911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.279911 (E_RNA) where: Base-Base interactions energy: -335.341 where: short stacking energy: -145.208 Base-Backbone interact. energy: -0.826 local terms energy: -158.113382 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -32.123 flat angles C4'-P-C4' energy: -35.193 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -45.438 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: 4 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -484.674717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.674717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.674717 (E_RNA) where: Base-Base interactions energy: -324.880 where: short stacking energy: -141.362 Base-Backbone interact. energy: -0.790 local terms energy: -159.004992 where: bonds (distance) C4'-P energy: -33.303 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -41.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -448.587805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.587805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.587805 (E_RNA) where: Base-Base interactions energy: -292.840 where: short stacking energy: -151.981 Base-Backbone interact. energy: -0.031 local terms energy: -155.717294 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -47.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -391.385655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.385655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.385655 (E_RNA) where: Base-Base interactions energy: -245.214 where: short stacking energy: -129.310 Base-Backbone interact. energy: 0.357 local terms energy: -146.529520 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -41.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -330.431446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.431446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.431446 (E_RNA) where: Base-Base interactions energy: -208.689 where: short stacking energy: -95.232 Base-Backbone interact. energy: -0.018 local terms energy: -121.724963 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -23.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -326.596130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.596130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.596130 (E_RNA) where: Base-Base interactions energy: -207.867 where: short stacking energy: -89.335 Base-Backbone interact. energy: -0.429 local terms energy: -118.299715 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -35.590 flat angles C4'-P-C4' energy: -22.901 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -22.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -297.874070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.874070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.874070 (E_RNA) where: Base-Base interactions energy: -187.780 where: short stacking energy: -94.159 Base-Backbone interact. energy: -0.646 local terms energy: -109.448173 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -20.046 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: 6 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -189.436658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.436658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.436658 (E_RNA) where: Base-Base interactions energy: -82.420 where: short stacking energy: -68.446 Base-Backbone interact. energy: -0.193 local terms energy: -106.823838 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -13.662 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: 9, replica: 8 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -148.297014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.297014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.297014 (E_RNA) where: Base-Base interactions energy: -54.451 where: short stacking energy: -50.109 Base-Backbone interact. energy: -0.385 local terms energy: -93.461256 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -19.356 flat angles P-C4'-P energy: -13.006 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: 10, replica: 1 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -169.770690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.770690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.770690 (E_RNA) where: Base-Base interactions energy: -87.403 where: short stacking energy: -40.208 Base-Backbone interact. energy: -1.253 local terms energy: -81.114572 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -20.614 flat angles P-C4'-P energy: -14.242 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: 1, replica: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -489.002461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.002461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.002461 (E_RNA) where: Base-Base interactions energy: -330.934 where: short stacking energy: -135.165 Base-Backbone interact. energy: -0.020 local terms energy: -158.048783 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -41.887 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: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -483.528263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.528263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.528263 (E_RNA) where: Base-Base interactions energy: -333.165 where: short stacking energy: -148.694 Base-Backbone interact. energy: -0.192 local terms energy: -150.170830 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -41.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -450.975959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.975959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.975959 (E_RNA) where: Base-Base interactions energy: -287.888 where: short stacking energy: -151.215 Base-Backbone interact. energy: -0.004 local terms energy: -163.083507 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -51.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -369.146082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.146082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.146082 (E_RNA) where: Base-Base interactions energy: -238.566 where: short stacking energy: -99.662 Base-Backbone interact. energy: 0.082 local terms energy: -130.662262 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -32.474 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -26.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -356.063693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.063693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.063693 (E_RNA) where: Base-Base interactions energy: -230.609 where: short stacking energy: -111.454 Base-Backbone interact. energy: -0.607 local terms energy: -124.848174 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -31.606 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -29.906 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: 6, replica: 10 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -317.131266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.131266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.131266 (E_RNA) where: Base-Base interactions energy: -198.760 where: short stacking energy: -103.766 Base-Backbone interact. energy: -0.845 local terms energy: -117.525874 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -23.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -344.197237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.197237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.197237 (E_RNA) where: Base-Base interactions energy: -219.639 where: short stacking energy: -98.430 Base-Backbone interact. energy: -1.025 local terms energy: -123.533726 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -30.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -173.253347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.253347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.253347 (E_RNA) where: Base-Base interactions energy: -71.207 where: short stacking energy: -46.987 Base-Backbone interact. energy: -0.681 local terms energy: -101.365200 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -16.754 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: 9, replica: 8 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -144.420340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.420340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.420340 (E_RNA) where: Base-Base interactions energy: -42.209 where: short stacking energy: -30.215 Base-Backbone interact. energy: 0.645 local terms energy: -102.856307 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -20.941 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: 10, replica: 1 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -131.501137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.501137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.501137 (E_RNA) where: Base-Base interactions energy: -33.132 where: short stacking energy: -33.132 Base-Backbone interact. energy: -0.175 local terms energy: -98.193848 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -23.484 flat angles P-C4'-P energy: -17.922 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: 1, replica: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -485.880372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.880372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.880372 (E_RNA) where: Base-Base interactions energy: -328.170 where: short stacking energy: -141.750 Base-Backbone interact. energy: -0.711 local terms energy: -156.999767 where: bonds (distance) C4'-P energy: -33.272 bonds (distance) P-C4' energy: -35.328 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -42.196 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: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -475.371823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.371823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.371823 (E_RNA) where: Base-Base interactions energy: -319.217 where: short stacking energy: -144.418 Base-Backbone interact. energy: -0.249 local terms energy: -155.905903 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -45.546 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: 9 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -448.240553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.240553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.240553 (E_RNA) where: Base-Base interactions energy: -293.830 where: short stacking energy: -158.927 Base-Backbone interact. energy: -0.053 local terms energy: -154.357571 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -380.897791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.897791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.897791 (E_RNA) where: Base-Base interactions energy: -244.764 where: short stacking energy: -121.242 Base-Backbone interact. energy: -0.563 local terms energy: -135.570647 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -34.488 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: 2 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -352.559562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.559562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.559562 (E_RNA) where: Base-Base interactions energy: -229.797 where: short stacking energy: -100.924 Base-Backbone interact. energy: -0.028 local terms energy: -122.735106 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -33.228 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -27.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -344.569539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.569539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.569539 (E_RNA) where: Base-Base interactions energy: -222.034 where: short stacking energy: -98.728 Base-Backbone interact. energy: 0.295 local terms energy: -122.830155 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -25.833 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: 10 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -308.826579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.826579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.826579 (E_RNA) where: Base-Base interactions energy: -178.278 where: short stacking energy: -89.941 Base-Backbone interact. energy: -0.500 local terms energy: -130.048359 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -20.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -180.237084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.237084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.237084 (E_RNA) where: Base-Base interactions energy: -84.753 where: short stacking energy: -56.982 Base-Backbone interact. energy: -0.448 local terms energy: -95.036578 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -18.900 flat angles P-C4'-P energy: -17.211 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: 9, replica: 8 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -157.962877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.962877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.962877 (E_RNA) where: Base-Base interactions energy: -62.725 where: short stacking energy: -40.843 Base-Backbone interact. energy: 0.302 local terms energy: -95.539669 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -7.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -136.956835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.956835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.956835 (E_RNA) where: Base-Base interactions energy: -52.289 where: short stacking energy: -44.907 Base-Backbone interact. energy: -0.062 local terms energy: -84.606512 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -14.096 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: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -480.295471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.295471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.295471 (E_RNA) where: Base-Base interactions energy: -334.820 where: short stacking energy: -136.115 Base-Backbone interact. energy: 3.019 local terms energy: -148.495082 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -40.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -470.246188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.246188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.246188 (E_RNA) where: Base-Base interactions energy: -330.535 where: short stacking energy: -136.668 Base-Backbone interact. energy: -0.358 local terms energy: -139.353406 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -39.071 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: 9 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -451.320236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.320236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.320236 (E_RNA) where: Base-Base interactions energy: -291.105 where: short stacking energy: -154.639 Base-Backbone interact. energy: -0.418 local terms energy: -159.796981 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -32.564 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -371.149189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.149189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.149189 (E_RNA) where: Base-Base interactions energy: -245.096 where: short stacking energy: -126.888 Base-Backbone interact. energy: -0.112 local terms energy: -125.940405 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -32.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -346.289772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.289772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.289772 (E_RNA) where: Base-Base interactions energy: -212.856 where: short stacking energy: -94.353 Base-Backbone interact. energy: -0.324 local terms energy: -133.109588 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -22.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -351.993322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.993322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.993322 (E_RNA) where: Base-Base interactions energy: -224.427 where: short stacking energy: -95.731 Base-Backbone interact. energy: -0.454 local terms energy: -127.112990 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -22.208 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: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -325.727919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.727919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.727919 (E_RNA) where: Base-Base interactions energy: -197.021 where: short stacking energy: -92.358 Base-Backbone interact. energy: 0.837 local terms energy: -129.543967 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -24.469 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: 8, replica: 6 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -157.752052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.752052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.752052 (E_RNA) where: Base-Base interactions energy: -59.023 where: short stacking energy: -45.066 Base-Backbone interact. energy: -0.767 local terms energy: -97.961457 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -2.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -145.081214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.081214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.081214 (E_RNA) where: Base-Base interactions energy: -57.619 where: short stacking energy: -48.966 Base-Backbone interact. energy: -0.111 local terms energy: -87.351580 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -2.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -141.121025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.121025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.121025 (E_RNA) where: Base-Base interactions energy: -62.409 where: short stacking energy: -43.989 Base-Backbone interact. energy: -0.675 local terms energy: -78.037616 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -14.446 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -1.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -484.218841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.218841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.218841 (E_RNA) where: Base-Base interactions energy: -334.265 where: short stacking energy: -137.910 Base-Backbone interact. energy: -1.953 local terms energy: -148.001515 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -39.118 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: 121 Temperature: 0.950000 Total energy: -479.636144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.636144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.636144 (E_RNA) where: Base-Base interactions energy: -324.777 where: short stacking energy: -150.149 Base-Backbone interact. energy: -1.478 local terms energy: -153.380839 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -34.879 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -40.590 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: 121 Temperature: 1.000000 Total energy: -456.932901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.932901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.932901 (E_RNA) where: Base-Base interactions energy: -304.770 where: short stacking energy: -155.692 Base-Backbone interact. energy: -0.006 local terms energy: -152.157589 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -358.532126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.532126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.532126 (E_RNA) where: Base-Base interactions energy: -228.366 where: short stacking energy: -104.657 Base-Backbone interact. energy: -1.114 local terms energy: -129.051707 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -20.288 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: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -362.549304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.549304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.549304 (E_RNA) where: Base-Base interactions energy: -230.681 where: short stacking energy: -100.614 Base-Backbone interact. energy: -0.109 local terms energy: -131.758497 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -24.185 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: 10 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -338.851726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.851726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.851726 (E_RNA) where: Base-Base interactions energy: -199.579 where: short stacking energy: -103.770 Base-Backbone interact. energy: -0.017 local terms energy: -139.255369 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -33.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -350.804666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.804666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.804666 (E_RNA) where: Base-Base interactions energy: -213.356 where: short stacking energy: -115.549 Base-Backbone interact. energy: -0.308 local terms energy: -137.140676 where: bonds (distance) C4'-P energy: -29.565 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -32.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -162.521635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.521635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.521635 (E_RNA) where: Base-Base interactions energy: -64.029 where: short stacking energy: -49.016 Base-Backbone interact. energy: 0.953 local terms energy: -99.445059 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -3.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -178.648667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.648667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.648667 (E_RNA) where: Base-Base interactions energy: -92.384 where: short stacking energy: -49.601 Base-Backbone interact. energy: -0.632 local terms energy: -85.632485 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -13.526 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: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -153.347291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.347291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.347291 (E_RNA) where: Base-Base interactions energy: -55.341 where: short stacking energy: -53.362 Base-Backbone interact. energy: -0.340 local terms energy: -97.666697 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -19.408 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: 1, replica: 4 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -477.057297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.057297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.057297 (E_RNA) where: Base-Base interactions energy: -330.202 where: short stacking energy: -130.746 Base-Backbone interact. energy: -0.819 local terms energy: -146.036678 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -40.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -463.495833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.495833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.495833 (E_RNA) where: Base-Base interactions energy: -322.609 where: short stacking energy: -152.118 Base-Backbone interact. energy: 1.904 local terms energy: -142.790872 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -40.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -453.028508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.028508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.028508 (E_RNA) where: Base-Base interactions energy: -294.027 where: short stacking energy: -148.273 Base-Backbone interact. energy: -0.016 local terms energy: -158.985195 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -46.112 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: 2 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -363.741715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.741715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.741715 (E_RNA) where: Base-Base interactions energy: -231.981 where: short stacking energy: -106.492 Base-Backbone interact. energy: -0.152 local terms energy: -131.608973 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -30.474 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: 10 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -342.375106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.375106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.375106 (E_RNA) where: Base-Base interactions energy: -209.680 where: short stacking energy: -101.250 Base-Backbone interact. energy: -0.262 local terms energy: -132.432924 where: bonds (distance) C4'-P energy: -30.124 bonds (distance) P-C4' energy: -34.474 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -21.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -355.283434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.283434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.283434 (E_RNA) where: Base-Base interactions energy: -212.877 where: short stacking energy: -108.663 Base-Backbone interact. energy: -0.044 local terms energy: -142.361773 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -31.599 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -35.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -348.260814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.260814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.260814 (E_RNA) where: Base-Base interactions energy: -224.958 where: short stacking energy: -89.226 Base-Backbone interact. energy: -0.083 local terms energy: -123.220110 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -20.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -164.810036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.810036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.810036 (E_RNA) where: Base-Base interactions energy: -67.905 where: short stacking energy: -55.312 Base-Backbone interact. energy: -0.280 local terms energy: -96.624551 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -5.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -182.556338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.556338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.556338 (E_RNA) where: Base-Base interactions energy: -88.920 where: short stacking energy: -52.122 Base-Backbone interact. energy: 0.034 local terms energy: -93.670875 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -11.825 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: 10, replica: 8 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -140.118835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.118835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.118835 (E_RNA) where: Base-Base interactions energy: -57.763 where: short stacking energy: -53.322 Base-Backbone interact. energy: -1.106 local terms energy: -81.249912 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -17.763 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -6.861 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: 1, replica: 4 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -482.537720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.537720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.537720 (E_RNA) where: Base-Base interactions energy: -329.739 where: short stacking energy: -127.117 Base-Backbone interact. energy: -1.090 local terms energy: -151.709231 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -39.190 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: 7 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -464.923024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.923024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.923024 (E_RNA) where: Base-Base interactions energy: -316.639 where: short stacking energy: -144.645 Base-Backbone interact. energy: -0.123 local terms energy: -148.161739 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -44.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -436.538596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.538596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.538596 (E_RNA) where: Base-Base interactions energy: -283.809 where: short stacking energy: -135.736 Base-Backbone interact. energy: -0.055 local terms energy: -152.674606 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -42.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -381.311557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.311557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.311557 (E_RNA) where: Base-Base interactions energy: -239.559 where: short stacking energy: -114.696 Base-Backbone interact. energy: -0.387 local terms energy: -141.365414 where: bonds (distance) C4'-P energy: -33.702 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -33.492 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: 5, replica: 10 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -352.198110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.198110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.198110 (E_RNA) where: Base-Base interactions energy: -220.935 where: short stacking energy: -111.387 Base-Backbone interact. energy: -0.210 local terms energy: -131.052962 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -32.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -350.358248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.358248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.358248 (E_RNA) where: Base-Base interactions energy: -210.902 where: short stacking energy: -110.846 Base-Backbone interact. energy: 1.767 local terms energy: -141.223636 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -33.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -346.024876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.024876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.024876 (E_RNA) where: Base-Base interactions energy: -224.532 where: short stacking energy: -114.476 Base-Backbone interact. energy: 1.204 local terms energy: -122.697444 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -29.801 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: 6 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -202.619708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.619708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.619708 (E_RNA) where: Base-Base interactions energy: -100.100 where: short stacking energy: -61.631 Base-Backbone interact. energy: 1.364 local terms energy: -103.883694 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -6.347 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: 9, replica: 1 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -145.378615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.378615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.378615 (E_RNA) where: Base-Base interactions energy: -62.072 where: short stacking energy: -62.072 Base-Backbone interact. energy: 0.762 local terms energy: -84.069288 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -19.464 flat angles P-C4'-P energy: -18.561 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: 10, replica: 8 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -144.512722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.512722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.512722 (E_RNA) where: Base-Base interactions energy: -61.078 where: short stacking energy: -55.148 Base-Backbone interact. energy: -0.616 local terms energy: -82.818969 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -20.011 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -2.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -486.952572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.952572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.952572 (E_RNA) where: Base-Base interactions energy: -337.953 where: short stacking energy: -141.596 Base-Backbone interact. energy: -1.598 local terms energy: -147.401545 where: bonds (distance) C4'-P energy: -30.554 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -40.286 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: 7 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -471.004776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.004776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.004776 (E_RNA) where: Base-Base interactions energy: -306.724 where: short stacking energy: -146.711 Base-Backbone interact. energy: -0.068 local terms energy: -164.213308 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -33.636 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -46.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -444.323767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.323767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.323767 (E_RNA) where: Base-Base interactions energy: -285.706 where: short stacking energy: -143.821 Base-Backbone interact. energy: -0.122 local terms energy: -158.496268 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -46.975 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: 2 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -388.544187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.544187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.544187 (E_RNA) where: Base-Base interactions energy: -257.669 where: short stacking energy: -104.531 Base-Backbone interact. energy: -0.049 local terms energy: -130.826003 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -32.484 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -25.865 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: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -371.878900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.878900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.878900 (E_RNA) where: Base-Base interactions energy: -238.324 where: short stacking energy: -121.956 Base-Backbone interact. energy: -0.202 local terms energy: -133.353175 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -35.261 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: 6, replica: 10 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -335.266065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.266065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.266065 (E_RNA) where: Base-Base interactions energy: -208.133 where: short stacking energy: -107.228 Base-Backbone interact. energy: -0.105 local terms energy: -127.028740 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -26.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -337.349006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.349006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.349006 (E_RNA) where: Base-Base interactions energy: -215.609 where: short stacking energy: -97.055 Base-Backbone interact. energy: -0.017 local terms energy: -121.723300 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -8.178 tors. eta vs tors. theta energy: -35.529 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: 8, replica: 6 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -241.023851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.023851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.023851 (E_RNA) where: Base-Base interactions energy: -127.458 where: short stacking energy: -63.566 Base-Backbone interact. energy: -0.706 local terms energy: -112.860290 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -14.644 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: 8 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -140.617992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.617992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.617992 (E_RNA) where: Base-Base interactions energy: -47.148 where: short stacking energy: -42.139 Base-Backbone interact. energy: -0.305 local terms energy: -93.165079 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -14.698 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: 10, replica: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -141.239731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.239731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.239731 (E_RNA) where: Base-Base interactions energy: -51.042 where: short stacking energy: -40.400 Base-Backbone interact. energy: -0.420 local terms energy: -89.777486 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -19.371 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: 0.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -479.867463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.867463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.867463 (E_RNA) where: Base-Base interactions energy: -328.658 where: short stacking energy: -127.944 Base-Backbone interact. energy: -1.238 local terms energy: -149.972205 where: bonds (distance) C4'-P energy: -31.941 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -39.211 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: 2, replica: 7 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -459.914316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.914316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.914316 (E_RNA) where: Base-Base interactions energy: -300.482 where: short stacking energy: -145.368 Base-Backbone interact. energy: -0.523 local terms energy: -158.909320 where: bonds (distance) C4'-P energy: -32.988 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -43.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -442.576105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.576105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.576105 (E_RNA) where: Base-Base interactions energy: -285.094 where: short stacking energy: -131.185 Base-Backbone interact. energy: -0.092 local terms energy: -157.389655 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -32.444 flat angles C4'-P-C4' energy: -35.027 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -43.208 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: 4, replica: 2 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -381.526510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.526510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.526510 (E_RNA) where: Base-Base interactions energy: -252.094 where: short stacking energy: -103.297 Base-Backbone interact. energy: -0.684 local terms energy: -128.748977 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -26.192 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: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -361.291936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.291936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.291936 (E_RNA) where: Base-Base interactions energy: -224.520 where: short stacking energy: -107.040 Base-Backbone interact. energy: -0.218 local terms energy: -136.553963 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -26.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -339.319093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.319093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.319093 (E_RNA) where: Base-Base interactions energy: -209.684 where: short stacking energy: -109.875 Base-Backbone interact. energy: -1.038 local terms energy: -128.597814 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -30.884 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: 3 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -317.752886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.752886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.752886 (E_RNA) where: Base-Base interactions energy: -200.925 where: short stacking energy: -98.221 Base-Backbone interact. energy: -0.337 local terms energy: -116.490410 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -26.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -215.863476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.863476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.863476 (E_RNA) where: Base-Base interactions energy: -99.771 where: short stacking energy: -58.321 Base-Backbone interact. energy: -0.363 local terms energy: -115.729499 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -15.742 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: 125 Temperature: 1.300000 Total energy: -147.981198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.981198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.981198 (E_RNA) where: Base-Base interactions energy: -49.335 where: short stacking energy: -49.335 Base-Backbone interact. energy: 0.957 local terms energy: -99.603309 where: bonds (distance) C4'-P energy: -29.333 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -20.226 flat angles P-C4'-P energy: -14.724 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: 10, replica: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -137.996798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.996798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.996798 (E_RNA) where: Base-Base interactions energy: -46.576 where: short stacking energy: -45.080 Base-Backbone interact. energy: -0.229 local terms energy: -91.191764 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -16.094 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: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -465.047819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.047819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.047819 (E_RNA) where: Base-Base interactions energy: -311.193 where: short stacking energy: -136.962 Base-Backbone interact. energy: -0.251 local terms energy: -153.604262 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -32.180 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -37.816 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: 4 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -481.978989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.978989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.978989 (E_RNA) where: Base-Base interactions energy: -331.786 where: short stacking energy: -127.899 Base-Backbone interact. energy: -1.545 local terms energy: -148.648025 where: bonds (distance) C4'-P energy: -30.753 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -33.017 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: 9 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -454.406173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.406173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.406173 (E_RNA) where: Base-Base interactions energy: -305.758 where: short stacking energy: -150.047 Base-Backbone interact. energy: 0.156 local terms energy: -148.804750 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -44.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -394.498392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.498392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.498392 (E_RNA) where: Base-Base interactions energy: -250.404 where: short stacking energy: -108.807 Base-Backbone interact. energy: -0.508 local terms energy: -143.585591 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -35.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -348.871652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.871652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.871652 (E_RNA) where: Base-Base interactions energy: -217.605 where: short stacking energy: -101.070 Base-Backbone interact. energy: -0.146 local terms energy: -131.120555 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -32.779 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -28.567 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: 10 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -343.632027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.632027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.632027 (E_RNA) where: Base-Base interactions energy: -219.069 where: short stacking energy: -108.185 Base-Backbone interact. energy: -0.490 local terms energy: -124.073304 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -24.795 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: 3 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -339.332291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.332291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.332291 (E_RNA) where: Base-Base interactions energy: -222.820 where: short stacking energy: -101.041 Base-Backbone interact. energy: 0.721 local terms energy: -117.233668 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -9.779 tors. eta vs tors. theta energy: -28.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -216.316289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.316289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.316289 (E_RNA) where: Base-Base interactions energy: -111.857 where: short stacking energy: -73.889 Base-Backbone interact. energy: -0.161 local terms energy: -104.298626 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -13.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -156.212377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.212377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.212377 (E_RNA) where: Base-Base interactions energy: -64.695 where: short stacking energy: -47.348 Base-Backbone interact. energy: 1.100 local terms energy: -92.618028 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -18.652 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -2.053 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: 1 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -139.583631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.583631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.583631 (E_RNA) where: Base-Base interactions energy: -60.378 where: short stacking energy: -32.256 Base-Backbone interact. energy: -0.288 local terms energy: -78.918137 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -16.802 flat angles P-C4'-P energy: -19.388 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: 1, replica: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -478.241031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.241031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.241031 (E_RNA) where: Base-Base interactions energy: -318.217 where: short stacking energy: -144.205 Base-Backbone interact. energy: -0.248 local terms energy: -159.776314 where: bonds (distance) C4'-P energy: -31.573 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -43.875 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: 2, replica: 4 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -477.266919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.266919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.266919 (E_RNA) where: Base-Base interactions energy: -323.628 where: short stacking energy: -128.204 Base-Backbone interact. energy: -0.601 local terms energy: -153.037273 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -39.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -448.187866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.187866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.187866 (E_RNA) where: Base-Base interactions energy: -298.395 where: short stacking energy: -142.445 Base-Backbone interact. energy: -0.062 local terms energy: -149.730788 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -46.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -374.442447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.442447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.442447 (E_RNA) where: Base-Base interactions energy: -240.378 where: short stacking energy: -101.561 Base-Backbone interact. energy: -0.157 local terms energy: -133.908134 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -30.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -383.750084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.750084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.750084 (E_RNA) where: Base-Base interactions energy: -231.953 where: short stacking energy: -120.875 Base-Backbone interact. energy: -0.180 local terms energy: -151.616296 where: bonds (distance) C4'-P energy: -31.822 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -38.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -359.828410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.828410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.828410 (E_RNA) where: Base-Base interactions energy: -228.914 where: short stacking energy: -120.124 Base-Backbone interact. energy: -0.072 local terms energy: -130.842172 where: bonds (distance) C4'-P energy: -15.686 bonds (distance) P-C4' energy: -32.844 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -38.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -336.910882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.910882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.910882 (E_RNA) where: Base-Base interactions energy: -215.128 where: short stacking energy: -91.422 Base-Backbone interact. energy: -0.556 local terms energy: -121.227449 where: bonds (distance) C4'-P energy: -29.668 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -24.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -211.332427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.332427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.332427 (E_RNA) where: Base-Base interactions energy: -108.313 where: short stacking energy: -74.470 Base-Backbone interact. energy: 0.666 local terms energy: -103.685820 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -16.281 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: 8 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -161.228660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.228660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.228660 (E_RNA) where: Base-Base interactions energy: -72.130 where: short stacking energy: -40.158 Base-Backbone interact. energy: -0.499 local terms energy: -88.599779 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -32.229 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -11.588 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: 1 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -140.138356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.138356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.138356 (E_RNA) where: Base-Base interactions energy: -63.584 where: short stacking energy: -48.803 Base-Backbone interact. energy: 1.604 local terms energy: -78.158378 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -11.362 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: 1, replica: 4 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -488.587324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.587324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.587324 (E_RNA) where: Base-Base interactions energy: -334.440 where: short stacking energy: -132.872 Base-Backbone interact. energy: 0.013 local terms energy: -154.160513 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -40.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -470.848058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.848058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.848058 (E_RNA) where: Base-Base interactions energy: -316.950 where: short stacking energy: -145.241 Base-Backbone interact. energy: 0.451 local terms energy: -154.348955 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -46.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -393.243109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.243109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.243109 (E_RNA) where: Base-Base interactions energy: -261.486 where: short stacking energy: -128.314 Base-Backbone interact. energy: -0.213 local terms energy: -131.544124 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -33.335 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -36.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -444.428989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.428989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.428989 (E_RNA) where: Base-Base interactions energy: -288.578 where: short stacking energy: -147.835 Base-Backbone interact. energy: -0.005 local terms energy: -155.846655 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -49.284 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: 5, replica: 10 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -368.749492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.749492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.749492 (E_RNA) where: Base-Base interactions energy: -237.247 where: short stacking energy: -125.575 Base-Backbone interact. energy: -0.588 local terms energy: -130.915111 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -28.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -351.244357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.244357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.244357 (E_RNA) where: Base-Base interactions energy: -225.627 where: short stacking energy: -107.568 Base-Backbone interact. energy: 1.284 local terms energy: -126.901633 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -32.646 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: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -355.378278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.378278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.378278 (E_RNA) where: Base-Base interactions energy: -245.018 where: short stacking energy: -109.264 Base-Backbone interact. energy: -0.253 local terms energy: -110.106943 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -21.329 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -32.165 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: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -207.664076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.664076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.664076 (E_RNA) where: Base-Base interactions energy: -120.368 where: short stacking energy: -75.311 Base-Backbone interact. energy: 0.364 local terms energy: -87.660609 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -12.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -143.157916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.157916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.157916 (E_RNA) where: Base-Base interactions energy: -47.965 where: short stacking energy: -44.734 Base-Backbone interact. energy: 1.208 local terms energy: -96.401038 where: bonds (distance) C4'-P energy: -28.539 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -18.408 flat angles P-C4'-P energy: -21.446 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: 10, replica: 1 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -139.236911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.236911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.236911 (E_RNA) where: Base-Base interactions energy: -47.491 where: short stacking energy: -41.412 Base-Backbone interact. energy: -1.354 local terms energy: -90.391461 where: bonds (distance) C4'-P energy: -30.591 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -8.671 tors. eta vs tors. theta energy: -2.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -495.181550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.181550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.181550 (E_RNA) where: Base-Base interactions energy: -341.331 where: short stacking energy: -147.177 Base-Backbone interact. energy: -0.345 local terms energy: -153.504618 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -39.178 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: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -471.079382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.079382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.079382 (E_RNA) where: Base-Base interactions energy: -313.587 where: short stacking energy: -135.676 Base-Backbone interact. energy: -0.004 local terms energy: -157.488557 where: bonds (distance) C4'-P energy: -32.292 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -35.926 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -45.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -403.991785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.991785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.991785 (E_RNA) where: Base-Base interactions energy: -272.634 where: short stacking energy: -115.884 Base-Backbone interact. energy: -0.337 local terms energy: -131.020369 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -30.344 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: 9 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -442.498007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.498007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.498007 (E_RNA) where: Base-Base interactions energy: -282.771 where: short stacking energy: -142.446 Base-Backbone interact. energy: -0.008 local terms energy: -159.719309 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -47.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -359.273907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.273907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.273907 (E_RNA) where: Base-Base interactions energy: -230.204 where: short stacking energy: -110.003 Base-Backbone interact. energy: -0.522 local terms energy: -128.548057 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -34.484 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: 3 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -348.189728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.189728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.189728 (E_RNA) where: Base-Base interactions energy: -218.379 where: short stacking energy: -99.077 Base-Backbone interact. energy: -1.384 local terms energy: -128.426592 where: bonds (distance) C4'-P energy: -28.009 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -20.832 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -28.301 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: 5 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -323.390379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.390379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.390379 (E_RNA) where: Base-Base interactions energy: -185.288 where: short stacking energy: -81.112 Base-Backbone interact. energy: -0.464 local terms energy: -137.638849 where: bonds (distance) C4'-P energy: -30.977 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -24.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -210.175106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.175106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.175106 (E_RNA) where: Base-Base interactions energy: -108.075 where: short stacking energy: -59.823 Base-Backbone interact. energy: -2.255 local terms energy: -99.844878 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -18.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -144.917418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.917418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.917418 (E_RNA) where: Base-Base interactions energy: -50.054 where: short stacking energy: -46.572 Base-Backbone interact. energy: -0.619 local terms energy: -94.244996 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -3.280 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: 1 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -143.181785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.181785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.181785 (E_RNA) where: Base-Base interactions energy: -60.653 where: short stacking energy: -43.594 Base-Backbone interact. energy: 0.721 local terms energy: -83.249913 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -19.743 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -4.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -499.202865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.202865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.202865 (E_RNA) where: Base-Base interactions energy: -332.904 where: short stacking energy: -140.163 Base-Backbone interact. energy: -2.034 local terms energy: -164.264832 where: bonds (distance) C4'-P energy: -33.896 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -46.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -466.818845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.818845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.818845 (E_RNA) where: Base-Base interactions energy: -310.340 where: short stacking energy: -139.052 Base-Backbone interact. energy: -0.111 local terms energy: -156.368292 where: bonds (distance) C4'-P energy: -30.853 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -44.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -458.184025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.184025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.184025 (E_RNA) where: Base-Base interactions energy: -298.939 where: short stacking energy: -144.783 Base-Backbone interact. energy: -1.057 local terms energy: -158.188238 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -35.543 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -47.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -383.455239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.455239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.455239 (E_RNA) where: Base-Base interactions energy: -252.232 where: short stacking energy: -99.351 Base-Backbone interact. energy: -0.466 local terms energy: -130.757757 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -22.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -361.342005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.342005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.342005 (E_RNA) where: Base-Base interactions energy: -236.971 where: short stacking energy: -120.238 Base-Backbone interact. energy: -0.261 local terms energy: -124.109643 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -27.965 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: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -366.912669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.912669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.912669 (E_RNA) where: Base-Base interactions energy: -252.374 where: short stacking energy: -109.562 Base-Backbone interact. energy: 1.574 local terms energy: -116.112291 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -24.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -319.316005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.316005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.316005 (E_RNA) where: Base-Base interactions energy: -203.769 where: short stacking energy: -84.715 Base-Backbone interact. energy: -0.784 local terms energy: -114.763603 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -24.126 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: 8, replica: 6 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -198.829203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.829203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.829203 (E_RNA) where: Base-Base interactions energy: -93.215 where: short stacking energy: -51.605 Base-Backbone interact. energy: -1.777 local terms energy: -103.837122 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -6.751 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: 130 Temperature: 1.300000 Total energy: -140.047655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.047655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.047655 (E_RNA) where: Base-Base interactions energy: -50.335 where: short stacking energy: -29.902 Base-Backbone interact. energy: -0.355 local terms energy: -89.357651 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: 2.012 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: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -155.138069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.138069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.138069 (E_RNA) where: Base-Base interactions energy: -55.414 where: short stacking energy: -49.569 Base-Backbone interact. energy: -0.239 local terms energy: -99.484912 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -16.541 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -7.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -483.579972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.579972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.579972 (E_RNA) where: Base-Base interactions energy: -332.585 where: short stacking energy: -136.464 Base-Backbone interact. energy: -1.197 local terms energy: -149.797609 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -37.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -468.253087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.253087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.253087 (E_RNA) where: Base-Base interactions energy: -313.143 where: short stacking energy: -151.038 Base-Backbone interact. energy: -0.221 local terms energy: -154.888790 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -46.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -461.587574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.587574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.587574 (E_RNA) where: Base-Base interactions energy: -306.640 where: short stacking energy: -138.334 Base-Backbone interact. energy: -0.555 local terms energy: -154.392152 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -33.022 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -44.720 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: 10 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -419.471767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.471767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.471767 (E_RNA) where: Base-Base interactions energy: -284.552 where: short stacking energy: -123.834 Base-Backbone interact. energy: -0.630 local terms energy: -134.290375 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -35.524 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: 2 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -369.196532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.196532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.196532 (E_RNA) where: Base-Base interactions energy: -228.439 where: short stacking energy: -112.840 Base-Backbone interact. energy: 0.032 local terms energy: -140.789185 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -33.903 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: 6, replica: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -337.232489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.232489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.232489 (E_RNA) where: Base-Base interactions energy: -217.995 where: short stacking energy: -104.615 Base-Backbone interact. energy: 0.459 local terms energy: -119.696950 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -25.942 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: 3 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -350.635699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.635699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.635699 (E_RNA) where: Base-Base interactions energy: -227.225 where: short stacking energy: -99.311 Base-Backbone interact. energy: -0.100 local terms energy: -123.310618 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -27.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -196.084664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.084664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.084664 (E_RNA) where: Base-Base interactions energy: -106.143 where: short stacking energy: -65.172 Base-Backbone interact. energy: -0.174 local terms energy: -89.767041 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -3.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -163.567270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.567270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.567270 (E_RNA) where: Base-Base interactions energy: -73.578 where: short stacking energy: -55.229 Base-Backbone interact. energy: -0.316 local terms energy: -89.672770 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -9.886 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: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -133.001337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.001337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.001337 (E_RNA) where: Base-Base interactions energy: -56.044 where: short stacking energy: -35.767 Base-Backbone interact. energy: -0.736 local terms energy: -76.221909 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -18.664 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: 2.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -481.725342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.725342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.725342 (E_RNA) where: Base-Base interactions energy: -330.113 where: short stacking energy: -138.080 Base-Backbone interact. energy: -1.150 local terms energy: -150.462347 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -32.849 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -38.059 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: 2, replica: 9 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -460.389573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.389573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.389573 (E_RNA) where: Base-Base interactions energy: -298.087 where: short stacking energy: -148.271 Base-Backbone interact. energy: -0.272 local terms energy: -162.030563 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -33.833 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -44.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -456.039614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.039614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.039614 (E_RNA) where: Base-Base interactions energy: -295.702 where: short stacking energy: -131.746 Base-Backbone interact. energy: -0.095 local terms energy: -160.242447 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -44.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -423.431365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.431365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.431365 (E_RNA) where: Base-Base interactions energy: -288.260 where: short stacking energy: -119.802 Base-Backbone interact. energy: -0.795 local terms energy: -134.376331 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: -36.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -356.257859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.257859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.257859 (E_RNA) where: Base-Base interactions energy: -214.548 where: short stacking energy: -91.076 Base-Backbone interact. energy: -1.075 local terms energy: -140.635486 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -28.008 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: 2 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -346.757660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.757660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.757660 (E_RNA) where: Base-Base interactions energy: -224.114 where: short stacking energy: -94.350 Base-Backbone interact. energy: 1.950 local terms energy: -124.593904 where: bonds (distance) C4'-P energy: -30.848 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -20.228 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: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -335.673872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.673872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.673872 (E_RNA) where: Base-Base interactions energy: -215.527 where: short stacking energy: -100.147 Base-Backbone interact. energy: -0.914 local terms energy: -119.232707 where: bonds (distance) C4'-P energy: -32.484 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -22.464 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -21.165 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: 6 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -175.705746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.705746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.705746 (E_RNA) where: Base-Base interactions energy: -82.532 where: short stacking energy: -43.070 Base-Backbone interact. energy: 3.279 local terms energy: -96.452555 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -15.751 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: 9, replica: 8 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -140.241428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.241428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.241428 (E_RNA) where: Base-Base interactions energy: -40.755 where: short stacking energy: -40.522 Base-Backbone interact. energy: -1.767 local terms energy: -97.719781 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: 0.584 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: 1 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -129.155458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.155458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.155458 (E_RNA) where: Base-Base interactions energy: -42.634 where: short stacking energy: -42.634 Base-Backbone interact. energy: 0.289 local terms energy: -86.809810 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -18.172 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -1.035 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: 4 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -480.418875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.418875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.418875 (E_RNA) where: Base-Base interactions energy: -327.404 where: short stacking energy: -130.327 Base-Backbone interact. energy: -1.008 local terms energy: -152.006330 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -38.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -469.878589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.878589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.878589 (E_RNA) where: Base-Base interactions energy: -307.783 where: short stacking energy: -153.738 Base-Backbone interact. energy: -0.023 local terms energy: -162.072355 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -35.098 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -47.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -451.931893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.931893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.931893 (E_RNA) where: Base-Base interactions energy: -309.258 where: short stacking energy: -138.357 Base-Backbone interact. energy: -0.186 local terms energy: -142.487657 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -40.104 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: 4, replica: 10 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -411.252588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.252588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.252588 (E_RNA) where: Base-Base interactions energy: -278.800 where: short stacking energy: -125.739 Base-Backbone interact. energy: -0.541 local terms energy: -131.911911 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -37.007 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: 5 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -364.600536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.600536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.600536 (E_RNA) where: Base-Base interactions energy: -242.895 where: short stacking energy: -117.206 Base-Backbone interact. energy: -0.239 local terms energy: -121.466270 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -28.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -329.819811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.819811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.819811 (E_RNA) where: Base-Base interactions energy: -209.254 where: short stacking energy: -97.759 Base-Backbone interact. energy: -0.483 local terms energy: -120.083603 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -28.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -308.413230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.413230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.413230 (E_RNA) where: Base-Base interactions energy: -193.772 where: short stacking energy: -89.209 Base-Backbone interact. energy: -0.970 local terms energy: -113.670731 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -22.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -159.998205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.998205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.998205 (E_RNA) where: Base-Base interactions energy: -65.627 where: short stacking energy: -47.323 Base-Backbone interact. energy: -0.250 local terms energy: -94.120506 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -19.109 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -8.768 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: 6 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -149.387804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.387804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.387804 (E_RNA) where: Base-Base interactions energy: -67.048 where: short stacking energy: -38.749 Base-Backbone interact. energy: -0.846 local terms energy: -81.494247 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -22.143 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: 4.446 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: 1 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -139.052070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.052070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.052070 (E_RNA) where: Base-Base interactions energy: -49.929 where: short stacking energy: -48.945 Base-Backbone interact. energy: 0.227 local terms energy: -89.350577 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -8.094 tors. eta vs tors. theta energy: -3.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -479.602150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.602150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.602150 (E_RNA) where: Base-Base interactions energy: -306.538 where: short stacking energy: -152.443 Base-Backbone interact. energy: -0.285 local terms energy: -172.779089 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -28.277 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -481.022945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.022945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.022945 (E_RNA) where: Base-Base interactions energy: -329.176 where: short stacking energy: -133.009 Base-Backbone interact. energy: -0.698 local terms energy: -151.149061 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -36.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -478.839444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.839444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.839444 (E_RNA) where: Base-Base interactions energy: -338.048 where: short stacking energy: -135.047 Base-Backbone interact. energy: -0.246 local terms energy: -140.545304 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -37.167 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: 10 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -368.791732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.791732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.791732 (E_RNA) where: Base-Base interactions energy: -242.799 where: short stacking energy: -124.858 Base-Backbone interact. energy: 4.708 local terms energy: -130.700257 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -31.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -351.748273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.748273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.748273 (E_RNA) where: Base-Base interactions energy: -220.178 where: short stacking energy: -103.674 Base-Backbone interact. energy: -0.006 local terms energy: -131.563476 where: bonds (distance) C4'-P energy: -32.002 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -31.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -339.664833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.664833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.664833 (E_RNA) where: Base-Base interactions energy: -210.019 where: short stacking energy: -103.733 Base-Backbone interact. energy: 0.154 local terms energy: -129.800190 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -28.704 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: 2 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -292.368948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.368948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.368948 (E_RNA) where: Base-Base interactions energy: -186.508 where: short stacking energy: -89.167 Base-Backbone interact. energy: 0.370 local terms energy: -106.231361 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -15.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -154.559958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.559958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.559958 (E_RNA) where: Base-Base interactions energy: -52.854 where: short stacking energy: -39.907 Base-Backbone interact. energy: -0.205 local terms energy: -101.500731 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -32.364 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: 1.481 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: 9, replica: 6 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -147.454654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.454654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.454654 (E_RNA) where: Base-Base interactions energy: -48.412 where: short stacking energy: -33.521 Base-Backbone interact. energy: 0.554 local terms energy: -99.596494 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -6.739 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: 1 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -136.807334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.807334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.807334 (E_RNA) where: Base-Base interactions energy: -57.454 where: short stacking energy: -51.148 Base-Backbone interact. energy: -0.443 local terms energy: -78.910492 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -20.302 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: 0.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -487.563842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.563842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.563842 (E_RNA) where: Base-Base interactions energy: -323.490 where: short stacking energy: -159.697 Base-Backbone interact. energy: -0.093 local terms energy: -163.980807 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -489.449379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.449379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.449379 (E_RNA) where: Base-Base interactions energy: -336.537 where: short stacking energy: -146.720 Base-Backbone interact. energy: -0.201 local terms energy: -152.711326 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -33.100 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -40.727 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: 4 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -472.036683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.036683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.036683 (E_RNA) where: Base-Base interactions energy: -324.112 where: short stacking energy: -130.370 Base-Backbone interact. energy: -0.334 local terms energy: -147.590773 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -38.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -368.759928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.759928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.759928 (E_RNA) where: Base-Base interactions energy: -233.967 where: short stacking energy: -113.907 Base-Backbone interact. energy: -0.279 local terms energy: -134.513813 where: bonds (distance) C4'-P energy: -30.125 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -30.844 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: 10 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -360.109324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.109324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.109324 (E_RNA) where: Base-Base interactions energy: -225.914 where: short stacking energy: -115.935 Base-Backbone interact. energy: -0.095 local terms energy: -134.100826 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -35.965 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: 135 Temperature: 1.150000 Total energy: -359.734717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.734717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.734717 (E_RNA) where: Base-Base interactions energy: -228.869 where: short stacking energy: -98.095 Base-Backbone interact. energy: -0.734 local terms energy: -130.131661 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -19.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -308.767343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.767343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.767343 (E_RNA) where: Base-Base interactions energy: -193.441 where: short stacking energy: -82.115 Base-Backbone interact. energy: 0.573 local terms energy: -115.898622 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -31.981 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -22.284 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: 8, replica: 8 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -155.557049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.557049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.557049 (E_RNA) where: Base-Base interactions energy: -58.648 where: short stacking energy: -40.816 Base-Backbone interact. energy: -0.638 local terms energy: -96.270985 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -13.926 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: 6 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -147.599885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.599885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.599885 (E_RNA) where: Base-Base interactions energy: -57.057 where: short stacking energy: -51.223 Base-Backbone interact. energy: 1.005 local terms energy: -91.548265 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -0.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -142.973131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.973131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.973131 (E_RNA) where: Base-Base interactions energy: -46.566 where: short stacking energy: -44.277 Base-Backbone interact. energy: 1.463 local terms energy: -97.870234 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -3.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -491.516556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.516556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.516556 (E_RNA) where: Base-Base interactions energy: -332.303 where: short stacking energy: -145.185 Base-Backbone interact. energy: -1.086 local terms energy: -158.127443 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -47.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -473.438784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.438784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.438784 (E_RNA) where: Base-Base interactions energy: -313.144 where: short stacking energy: -162.444 Base-Backbone interact. energy: -0.080 local terms energy: -160.214813 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -47.651 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: 4 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -467.487995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.487995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.487995 (E_RNA) where: Base-Base interactions energy: -318.962 where: short stacking energy: -143.035 Base-Backbone interact. energy: -0.516 local terms energy: -148.010259 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -34.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -377.797395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.797395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.797395 (E_RNA) where: Base-Base interactions energy: -233.831 where: short stacking energy: -117.348 Base-Backbone interact. energy: -0.151 local terms energy: -143.814595 where: bonds (distance) C4'-P energy: -30.112 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -34.972 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -32.154 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: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -359.445985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.445985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.445985 (E_RNA) where: Base-Base interactions energy: -226.111 where: short stacking energy: -109.688 Base-Backbone interact. energy: -0.333 local terms energy: -133.002297 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -26.496 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: 6, replica: 10 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -351.056444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.056444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.056444 (E_RNA) where: Base-Base interactions energy: -220.668 where: short stacking energy: -112.165 Base-Backbone interact. energy: -0.044 local terms energy: -130.344354 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -34.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -326.790832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.790832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.790832 (E_RNA) where: Base-Base interactions energy: -204.763 where: short stacking energy: -100.859 Base-Backbone interact. energy: 0.258 local terms energy: -122.286643 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -21.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -171.964532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.964532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.964532 (E_RNA) where: Base-Base interactions energy: -66.944 where: short stacking energy: -56.726 Base-Backbone interact. energy: -0.376 local terms energy: -104.644455 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -14.327 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: 1 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -135.462412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.462412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.462412 (E_RNA) where: Base-Base interactions energy: -49.434 where: short stacking energy: -37.945 Base-Backbone interact. energy: -0.230 local terms energy: -85.798304 where: bonds (distance) C4'-P energy: -31.303 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: 5.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -130.592898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.592898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.592898 (E_RNA) where: Base-Base interactions energy: -50.393 where: short stacking energy: -36.156 Base-Backbone interact. energy: -0.345 local terms energy: -79.854813 where: bonds (distance) C4'-P energy: -17.247 bonds (distance) P-C4' energy: -33.965 flat angles C4'-P-C4' energy: -19.531 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: 4.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -490.021065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.021065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.021065 (E_RNA) where: Base-Base interactions energy: -333.027 where: short stacking energy: -147.959 Base-Backbone interact. energy: 0.153 local terms energy: -157.146147 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -31.049 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -45.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -469.118201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.118201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.118201 (E_RNA) where: Base-Base interactions energy: -307.947 where: short stacking energy: -141.049 Base-Backbone interact. energy: -0.586 local terms energy: -160.585470 where: bonds (distance) C4'-P energy: -31.287 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -38.534 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: 137 Temperature: 1.000000 Total energy: -462.992965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.992965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.992965 (E_RNA) where: Base-Base interactions energy: -298.631 where: short stacking energy: -143.819 Base-Backbone interact. energy: 0.893 local terms energy: -165.254858 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -46.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -380.833587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.833587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.833587 (E_RNA) where: Base-Base interactions energy: -253.598 where: short stacking energy: -119.303 Base-Backbone interact. energy: -0.112 local terms energy: -127.124254 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -30.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -333.708149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.708149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.708149 (E_RNA) where: Base-Base interactions energy: -208.095 where: short stacking energy: -92.850 Base-Backbone interact. energy: 2.499 local terms energy: -128.112494 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -33.023 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -22.732 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: 2 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -320.651973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.651973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.651973 (E_RNA) where: Base-Base interactions energy: -193.428 where: short stacking energy: -95.406 Base-Backbone interact. energy: -0.543 local terms energy: -126.680575 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -21.652 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: 10 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -338.113711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.113711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.113711 (E_RNA) where: Base-Base interactions energy: -219.886 where: short stacking energy: -94.678 Base-Backbone interact. energy: -0.511 local terms energy: -117.717006 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -27.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -191.310817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.310817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.310817 (E_RNA) where: Base-Base interactions energy: -92.788 where: short stacking energy: -57.960 Base-Backbone interact. energy: -0.108 local terms energy: -98.414833 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -4.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -142.844764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.844764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.844764 (E_RNA) where: Base-Base interactions energy: -46.521 where: short stacking energy: -45.272 Base-Backbone interact. energy: 1.549 local terms energy: -97.873120 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -8.933 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: 10, replica: 6 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -129.858200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.858200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.858200 (E_RNA) where: Base-Base interactions energy: -41.293 where: short stacking energy: -30.620 Base-Backbone interact. energy: -0.542 local terms energy: -88.022911 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -15.230 flat angles P-C4'-P energy: -16.188 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: 1, replica: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -495.611209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.611209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.611209 (E_RNA) where: Base-Base interactions energy: -339.911 where: short stacking energy: -141.988 Base-Backbone interact. energy: -0.640 local terms energy: -155.059628 where: bonds (distance) C4'-P energy: -34.305 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -43.179 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: 4 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -477.509357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.509357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.509357 (E_RNA) where: Base-Base interactions energy: -322.785 where: short stacking energy: -143.709 Base-Backbone interact. energy: -0.481 local terms energy: -154.243494 where: bonds (distance) C4'-P energy: -33.676 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -40.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -398.327994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.327994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.327994 (E_RNA) where: Base-Base interactions energy: -255.798 where: short stacking energy: -140.697 Base-Backbone interact. energy: -0.029 local terms energy: -142.500936 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -32.183 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -38.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -423.736142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.736142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.736142 (E_RNA) where: Base-Base interactions energy: -268.027 where: short stacking energy: -140.862 Base-Backbone interact. energy: -0.176 local terms energy: -155.533117 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -45.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -352.684225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.684225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.684225 (E_RNA) where: Base-Base interactions energy: -225.330 where: short stacking energy: -102.580 Base-Backbone interact. energy: -0.716 local terms energy: -126.637859 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -30.752 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: 3 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -361.656749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.656749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.656749 (E_RNA) where: Base-Base interactions energy: -231.585 where: short stacking energy: -102.397 Base-Backbone interact. energy: -0.147 local terms energy: -129.925115 where: bonds (distance) C4'-P energy: -30.302 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -29.683 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: 138 Temperature: 1.200000 Total energy: -315.670349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.670349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.670349 (E_RNA) where: Base-Base interactions energy: -203.085 where: short stacking energy: -97.862 Base-Backbone interact. energy: -0.210 local terms energy: -112.375250 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -35.190 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -24.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -196.550134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.550134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.550134 (E_RNA) where: Base-Base interactions energy: -81.344 where: short stacking energy: -53.784 Base-Backbone interact. energy: -0.100 local terms energy: -115.105419 where: bonds (distance) C4'-P energy: -32.121 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -10.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -148.166873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.166873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.166873 (E_RNA) where: Base-Base interactions energy: -55.787 where: short stacking energy: -46.283 Base-Backbone interact. energy: -0.744 local terms energy: -91.635314 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -2.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -150.083949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.083949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.083949 (E_RNA) where: Base-Base interactions energy: -57.667 where: short stacking energy: -44.804 Base-Backbone interact. energy: -0.780 local terms energy: -91.637351 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -19.188 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -2.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -491.575810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.575810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.575810 (E_RNA) where: Base-Base interactions energy: -331.176 where: short stacking energy: -149.765 Base-Backbone interact. energy: 0.653 local terms energy: -161.052146 where: bonds (distance) C4'-P energy: -33.440 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -47.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -468.042219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.042219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.042219 (E_RNA) where: Base-Base interactions energy: -321.665 where: short stacking energy: -128.601 Base-Backbone interact. energy: -1.445 local terms energy: -144.932707 where: bonds (distance) C4'-P energy: -29.760 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -32.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -393.532387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.532387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.532387 (E_RNA) where: Base-Base interactions energy: -260.242 where: short stacking energy: -121.682 Base-Backbone interact. energy: 1.097 local terms energy: -134.387468 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -31.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -423.135880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.135880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.135880 (E_RNA) where: Base-Base interactions energy: -276.188 where: short stacking energy: -136.933 Base-Backbone interact. energy: 1.709 local terms energy: -148.657229 where: bonds (distance) C4'-P energy: -32.309 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -24.653 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -39.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -348.186364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.186364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.186364 (E_RNA) where: Base-Base interactions energy: -213.222 where: short stacking energy: -108.976 Base-Backbone interact. energy: 0.099 local terms energy: -135.063819 where: bonds (distance) C4'-P energy: -31.604 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -31.061 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: 6, replica: 3 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -358.773946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.773946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.773946 (E_RNA) where: Base-Base interactions energy: -216.962 where: short stacking energy: -108.402 Base-Backbone interact. energy: -0.162 local terms energy: -141.650178 where: bonds (distance) C4'-P energy: -31.118 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -32.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -311.951966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.951966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.951966 (E_RNA) where: Base-Base interactions energy: -186.666 where: short stacking energy: -82.722 Base-Backbone interact. energy: -0.218 local terms energy: -125.068873 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -22.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -141.420472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.420472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.420472 (E_RNA) where: Base-Base interactions energy: -36.652 where: short stacking energy: -31.748 Base-Backbone interact. energy: 0.538 local terms energy: -105.306544 where: bonds (distance) C4'-P energy: -31.630 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -22.882 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: 9, replica: 1 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -148.615765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.615765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.615765 (E_RNA) where: Base-Base interactions energy: -58.870 where: short stacking energy: -56.253 Base-Backbone interact. energy: -0.207 local terms energy: -89.539172 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -17.210 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -2.050 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: 10, replica: 8 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -134.173758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.173758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.173758 (E_RNA) where: Base-Base interactions energy: -46.982 where: short stacking energy: -38.962 Base-Backbone interact. energy: -0.301 local terms energy: -86.890549 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -7.113 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: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -490.125961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.125961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.125961 (E_RNA) where: Base-Base interactions energy: -335.947 where: short stacking energy: -161.489 Base-Backbone interact. energy: -0.085 local terms energy: -154.093302 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -42.384 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: 4 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -481.219988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.219988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.219988 (E_RNA) where: Base-Base interactions energy: -328.442 where: short stacking energy: -142.027 Base-Backbone interact. energy: 0.357 local terms energy: -153.135195 where: bonds (distance) C4'-P energy: -29.760 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -39.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -434.030470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.030470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.030470 (E_RNA) where: Base-Base interactions energy: -283.776 where: short stacking energy: -140.424 Base-Backbone interact. energy: -0.255 local terms energy: -149.999811 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -42.103 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: 4, replica: 5 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -369.487479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.487479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.487479 (E_RNA) where: Base-Base interactions energy: -226.775 where: short stacking energy: -114.690 Base-Backbone interact. energy: -0.070 local terms energy: -142.643312 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -37.387 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: 3 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -340.054930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.054930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.054930 (E_RNA) where: Base-Base interactions energy: -224.739 where: short stacking energy: -97.115 Base-Backbone interact. energy: 0.168 local terms energy: -115.483951 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -20.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -328.838626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.838626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.838626 (E_RNA) where: Base-Base interactions energy: -208.281 where: short stacking energy: -89.864 Base-Backbone interact. energy: -0.223 local terms energy: -120.334669 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -26.280 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: 10 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -329.300119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.300119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.300119 (E_RNA) where: Base-Base interactions energy: -198.614 where: short stacking energy: -89.620 Base-Backbone interact. energy: -0.481 local terms energy: -130.205269 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -27.437 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: 140 Temperature: 1.250000 Total energy: -165.044424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.044424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.044424 (E_RNA) where: Base-Base interactions energy: -84.142 where: short stacking energy: -61.354 Base-Backbone interact. energy: -0.308 local terms energy: -80.594859 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -2.505 tors. eta vs tors. theta energy: -6.772 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: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -162.107727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.107727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.107727 (E_RNA) where: Base-Base interactions energy: -77.444 where: short stacking energy: -62.247 Base-Backbone interact. energy: 3.540 local terms energy: -88.202895 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -10.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -143.200085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.200085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.200085 (E_RNA) where: Base-Base interactions energy: -51.637 where: short stacking energy: -44.927 Base-Backbone interact. energy: -0.197 local terms energy: -91.365582 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -2.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -497.751266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.751266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.751266 (E_RNA) where: Base-Base interactions energy: -341.268 where: short stacking energy: -154.574 Base-Backbone interact. energy: -0.084 local terms energy: -156.399004 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -42.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -445.382248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.382248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.382248 (E_RNA) where: Base-Base interactions energy: -287.118 where: short stacking energy: -156.673 Base-Backbone interact. energy: -0.286 local terms energy: -157.978309 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -33.938 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -44.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -462.549152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.549152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.549152 (E_RNA) where: Base-Base interactions energy: -313.774 where: short stacking energy: -138.368 Base-Backbone interact. energy: -1.380 local terms energy: -147.395615 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -40.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -373.307302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.307302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.307302 (E_RNA) where: Base-Base interactions energy: -224.495 where: short stacking energy: -107.919 Base-Backbone interact. energy: -0.118 local terms energy: -148.694127 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -33.896 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -33.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -365.051519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.051519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.051519 (E_RNA) where: Base-Base interactions energy: -228.483 where: short stacking energy: -107.917 Base-Backbone interact. energy: -0.376 local terms energy: -136.193009 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -30.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -357.005764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.005764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.005764 (E_RNA) where: Base-Base interactions energy: -230.185 where: short stacking energy: -113.125 Base-Backbone interact. energy: -1.296 local terms energy: -125.524193 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -29.356 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: 2 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -339.853096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.853096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.853096 (E_RNA) where: Base-Base interactions energy: -217.108 where: short stacking energy: -94.950 Base-Backbone interact. energy: -0.746 local terms energy: -121.999297 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -24.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -171.564659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.564659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.564659 (E_RNA) where: Base-Base interactions energy: -76.951 where: short stacking energy: -56.732 Base-Backbone interact. energy: -1.528 local terms energy: -93.084932 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -16.879 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -11.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -146.506464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.506464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.506464 (E_RNA) where: Base-Base interactions energy: -58.402 where: short stacking energy: -46.869 Base-Backbone interact. energy: -1.177 local terms energy: -86.927558 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -16.508 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: 10, replica: 1 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -130.396268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.396268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.396268 (E_RNA) where: Base-Base interactions energy: -37.967 where: short stacking energy: -29.944 Base-Backbone interact. energy: 0.602 local terms energy: -93.031575 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: 4.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -459.833624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.833624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.833624 (E_RNA) where: Base-Base interactions energy: -305.680 where: short stacking energy: -151.539 Base-Backbone interact. energy: -0.013 local terms energy: -154.140988 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -47.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -486.622518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.622518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.622518 (E_RNA) where: Base-Base interactions energy: -326.422 where: short stacking energy: -137.790 Base-Backbone interact. energy: 0.685 local terms energy: -160.885334 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -36.230 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -39.546 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: 4 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -469.548081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.548081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.548081 (E_RNA) where: Base-Base interactions energy: -312.581 where: short stacking energy: -142.437 Base-Backbone interact. energy: -1.551 local terms energy: -155.415760 where: bonds (distance) C4'-P energy: -30.973 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -41.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -374.967077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.967077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.967077 (E_RNA) where: Base-Base interactions energy: -241.027 where: short stacking energy: -121.978 Base-Backbone interact. energy: -0.759 local terms energy: -133.180619 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -31.881 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: 10 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -361.942806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.942806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.942806 (E_RNA) where: Base-Base interactions energy: -218.863 where: short stacking energy: -100.176 Base-Backbone interact. energy: 1.547 local terms energy: -144.626512 where: bonds (distance) C4'-P energy: -33.944 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -30.896 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: 6, replica: 5 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -341.834174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.834174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.834174 (E_RNA) where: Base-Base interactions energy: -214.855 where: short stacking energy: -104.994 Base-Backbone interact. energy: -0.437 local terms energy: -126.542715 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -29.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -341.083557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.083557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.083557 (E_RNA) where: Base-Base interactions energy: -215.309 where: short stacking energy: -95.251 Base-Backbone interact. energy: -0.751 local terms energy: -125.023739 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -33.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -159.256572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.256572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.256572 (E_RNA) where: Base-Base interactions energy: -56.807 where: short stacking energy: -52.018 Base-Backbone interact. energy: 0.744 local terms energy: -103.193724 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -5.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -150.556814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.556814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.556814 (E_RNA) where: Base-Base interactions energy: -53.263 where: short stacking energy: -47.567 Base-Backbone interact. energy: 2.344 local terms energy: -99.638040 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -4.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -139.450034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.450034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.450034 (E_RNA) where: Base-Base interactions energy: -60.228 where: short stacking energy: -49.942 Base-Backbone interact. energy: -0.121 local terms energy: -79.101580 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -2.420 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: 9 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -468.678745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.678745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.678745 (E_RNA) where: Base-Base interactions energy: -308.902 where: short stacking energy: -153.035 Base-Backbone interact. energy: -0.235 local terms energy: -159.541631 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -44.620 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: 4 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -473.059767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.059767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.059767 (E_RNA) where: Base-Base interactions energy: -320.859 where: short stacking energy: -138.185 Base-Backbone interact. energy: 0.983 local terms energy: -153.183103 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -32.019 flat angles C4'-P-C4' energy: -37.988 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -35.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -475.908475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.908475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.908475 (E_RNA) where: Base-Base interactions energy: -328.348 where: short stacking energy: -141.291 Base-Backbone interact. energy: -0.115 local terms energy: -147.445313 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -40.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -364.774204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.774204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.774204 (E_RNA) where: Base-Base interactions energy: -221.346 where: short stacking energy: -117.309 Base-Backbone interact. energy: -0.028 local terms energy: -143.399841 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -33.240 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: 3 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -342.044573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.044573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.044573 (E_RNA) where: Base-Base interactions energy: -224.305 where: short stacking energy: -110.280 Base-Backbone interact. energy: -0.769 local terms energy: -116.970360 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -26.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -354.784856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.784856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.784856 (E_RNA) where: Base-Base interactions energy: -227.741 where: short stacking energy: -116.507 Base-Backbone interact. energy: 1.963 local terms energy: -129.007746 where: bonds (distance) C4'-P energy: -29.284 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -35.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -310.869445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.869445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.869445 (E_RNA) where: Base-Base interactions energy: -194.482 where: short stacking energy: -93.280 Base-Backbone interact. energy: -0.948 local terms energy: -115.439119 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -22.435 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: 8 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -173.006202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.006202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.006202 (E_RNA) where: Base-Base interactions energy: -67.326 where: short stacking energy: -63.304 Base-Backbone interact. energy: -0.076 local terms energy: -105.604135 where: bonds (distance) C4'-P energy: -33.105 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -22.764 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -10.527 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: 1 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -141.850785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.850785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.850785 (E_RNA) where: Base-Base interactions energy: -64.948 where: short stacking energy: -59.913 Base-Backbone interact. energy: -0.390 local terms energy: -76.513018 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -14.199 flat angles P-C4'-P energy: -16.972 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: 6 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -157.613986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.613986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.613986 (E_RNA) where: Base-Base interactions energy: -76.713 where: short stacking energy: -46.301 Base-Backbone interact. energy: 0.709 local terms energy: -81.609877 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -3.174 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: 1, replica: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -471.620310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.620310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.620310 (E_RNA) where: Base-Base interactions energy: -318.081 where: short stacking energy: -143.453 Base-Backbone interact. energy: -0.449 local terms energy: -153.089925 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -35.665 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -37.408 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: 9 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -469.468610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.468610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.468610 (E_RNA) where: Base-Base interactions energy: -303.619 where: short stacking energy: -158.197 Base-Backbone interact. energy: -0.010 local terms energy: -165.839974 where: bonds (distance) C4'-P energy: -32.127 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -35.512 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -45.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -467.755495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.755495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.755495 (E_RNA) where: Base-Base interactions energy: -332.040 where: short stacking energy: -135.918 Base-Backbone interact. energy: -0.805 local terms energy: -134.910745 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -38.948 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: 144 Temperature: 1.050000 Total energy: -396.879958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.879958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.879958 (E_RNA) where: Base-Base interactions energy: -247.609 where: short stacking energy: -118.330 Base-Backbone interact. energy: -0.175 local terms energy: -149.095263 where: bonds (distance) C4'-P energy: -30.682 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -36.553 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: 144 Temperature: 1.100000 Total energy: -390.683401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.683401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.683401 (E_RNA) where: Base-Base interactions energy: -246.823 where: short stacking energy: -127.114 Base-Backbone interact. energy: -0.016 local terms energy: -143.844593 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -36.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -322.967296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.967296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.967296 (E_RNA) where: Base-Base interactions energy: -198.418 where: short stacking energy: -95.869 Base-Backbone interact. energy: -1.288 local terms energy: -123.261292 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -22.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -331.465694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.465694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.465694 (E_RNA) where: Base-Base interactions energy: -196.124 where: short stacking energy: -96.665 Base-Backbone interact. energy: -0.764 local terms energy: -134.577521 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -25.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -160.130978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.130978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.130978 (E_RNA) where: Base-Base interactions energy: -63.497 where: short stacking energy: -45.658 Base-Backbone interact. energy: -0.374 local terms energy: -96.260405 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -5.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -137.119227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.119227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.119227 (E_RNA) where: Base-Base interactions energy: -59.935 where: short stacking energy: -51.822 Base-Backbone interact. energy: -0.507 local terms energy: -76.677044 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -15.147 flat angles P-C4'-P energy: -9.747 tors. eta vs tors. theta energy: -6.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -148.904060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.904060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.904060 (E_RNA) where: Base-Base interactions energy: -59.250 where: short stacking energy: -53.267 Base-Backbone interact. energy: 1.754 local terms energy: -91.407952 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: 5.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -467.451111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.451111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.451111 (E_RNA) where: Base-Base interactions energy: -312.457 where: short stacking energy: -145.069 Base-Backbone interact. energy: -0.197 local terms energy: -154.797008 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -34.925 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -42.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -484.303484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.303484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.303484 (E_RNA) where: Base-Base interactions energy: -329.070 where: short stacking energy: -145.045 Base-Backbone interact. energy: -0.344 local terms energy: -154.889129 where: bonds (distance) C4'-P energy: -30.575 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -43.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -453.374072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.374072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.374072 (E_RNA) where: Base-Base interactions energy: -300.434 where: short stacking energy: -148.777 Base-Backbone interact. energy: -1.490 local terms energy: -151.449926 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -42.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -376.829574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.829574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.829574 (E_RNA) where: Base-Base interactions energy: -241.297 where: short stacking energy: -133.192 Base-Backbone interact. energy: -0.057 local terms energy: -135.475037 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -34.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -356.805336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.805336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.805336 (E_RNA) where: Base-Base interactions energy: -229.284 where: short stacking energy: -116.988 Base-Backbone interact. energy: -0.178 local terms energy: -127.343596 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -31.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -349.647785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.647785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.647785 (E_RNA) where: Base-Base interactions energy: -233.199 where: short stacking energy: -95.663 Base-Backbone interact. energy: -0.136 local terms energy: -116.313270 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -17.863 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: 3 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -323.605801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.605801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.605801 (E_RNA) where: Base-Base interactions energy: -191.845 where: short stacking energy: -84.012 Base-Backbone interact. energy: 0.035 local terms energy: -131.794950 where: bonds (distance) C4'-P energy: -31.871 bonds (distance) P-C4' energy: -31.931 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -18.198 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: 8, replica: 6 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -176.257250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.257250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.257250 (E_RNA) where: Base-Base interactions energy: -79.096 where: short stacking energy: -58.341 Base-Backbone interact. energy: -0.709 local terms energy: -96.452417 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -6.414 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: 145 Temperature: 1.300000 Total energy: -145.269446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.269446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.269446 (E_RNA) where: Base-Base interactions energy: -48.307 where: short stacking energy: -43.219 Base-Backbone interact. energy: 1.194 local terms energy: -98.156115 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -8.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -137.293537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.293537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.293537 (E_RNA) where: Base-Base interactions energy: -42.629 where: short stacking energy: -36.259 Base-Backbone interact. energy: -0.193 local terms energy: -94.471704 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: 3.516 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: 1, replica: 7 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -491.109521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.109521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.109521 (E_RNA) where: Base-Base interactions energy: -329.078 where: short stacking energy: -138.423 Base-Backbone interact. energy: -0.188 local terms energy: -161.843137 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -32.650 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -40.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -457.043959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.043959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.043959 (E_RNA) where: Base-Base interactions energy: -315.037 where: short stacking energy: -115.771 Base-Backbone interact. energy: -0.237 local terms energy: -141.769946 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -36.114 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -31.631 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: 9 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -446.979055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.979055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.979055 (E_RNA) where: Base-Base interactions energy: -290.800 where: short stacking energy: -150.521 Base-Backbone interact. energy: -0.071 local terms energy: -156.107808 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -46.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -370.930670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.930670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.930670 (E_RNA) where: Base-Base interactions energy: -228.369 where: short stacking energy: -112.564 Base-Backbone interact. energy: -0.020 local terms energy: -142.541516 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -32.988 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: 5 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -344.517795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.517795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.517795 (E_RNA) where: Base-Base interactions energy: -219.597 where: short stacking energy: -103.411 Base-Backbone interact. energy: -0.810 local terms energy: -124.110512 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -27.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -366.195842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.195842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.195842 (E_RNA) where: Base-Base interactions energy: -244.395 where: short stacking energy: -120.257 Base-Backbone interact. energy: 0.321 local terms energy: -122.121854 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -33.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -332.951639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.951639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.951639 (E_RNA) where: Base-Base interactions energy: -218.506 where: short stacking energy: -95.019 Base-Backbone interact. energy: -0.188 local terms energy: -114.257574 where: bonds (distance) C4'-P energy: -31.656 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -23.697 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -20.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -178.767597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.767597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.767597 (E_RNA) where: Base-Base interactions energy: -81.190 where: short stacking energy: -59.256 Base-Backbone interact. energy: 0.313 local terms energy: -97.890668 where: bonds (distance) C4'-P energy: -34.037 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -18.819 flat angles P-C4'-P energy: -20.766 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: 9, replica: 1 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -151.139709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.139709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.139709 (E_RNA) where: Base-Base interactions energy: -69.224 where: short stacking energy: -54.422 Base-Backbone interact. energy: 0.162 local terms energy: -82.077788 where: bonds (distance) C4'-P energy: -28.737 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -8.269 tors. eta vs tors. theta energy: 2.473 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: 10, replica: 8 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -142.300138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.300138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.300138 (E_RNA) where: Base-Base interactions energy: -59.987 where: short stacking energy: -40.067 Base-Backbone interact. energy: -0.086 local terms energy: -82.227455 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -21.721 flat angles P-C4'-P energy: -16.595 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: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -495.420761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.420761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.420761 (E_RNA) where: Base-Base interactions energy: -328.909 where: short stacking energy: -136.264 Base-Backbone interact. energy: -0.473 local terms energy: -166.038493 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -36.689 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -43.108 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: 4 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -466.527688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.527688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.527688 (E_RNA) where: Base-Base interactions energy: -312.910 where: short stacking energy: -132.468 Base-Backbone interact. energy: -0.943 local terms energy: -152.674790 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -37.455 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: 9 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -451.629969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.629969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.629969 (E_RNA) where: Base-Base interactions energy: -293.607 where: short stacking energy: -151.921 Base-Backbone interact. energy: -0.003 local terms energy: -158.020153 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -361.685784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.685784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.685784 (E_RNA) where: Base-Base interactions energy: -230.725 where: short stacking energy: -101.596 Base-Backbone interact. energy: -1.964 local terms energy: -128.997289 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -29.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -365.223278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.223278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.223278 (E_RNA) where: Base-Base interactions energy: -223.317 where: short stacking energy: -97.651 Base-Backbone interact. energy: -0.359 local terms energy: -141.547435 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -33.240 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -31.332 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: 3 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -376.756713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.756713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.756713 (E_RNA) where: Base-Base interactions energy: -237.458 where: short stacking energy: -112.000 Base-Backbone interact. energy: -0.308 local terms energy: -138.990483 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -34.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -296.099199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.099199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.099199 (E_RNA) where: Base-Base interactions energy: -191.897 where: short stacking energy: -90.106 Base-Backbone interact. energy: -0.248 local terms energy: -103.954320 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -22.670 flat angles P-C4'-P energy: -19.221 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: 8, replica: 6 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -162.080902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.080902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.080902 (E_RNA) where: Base-Base interactions energy: -60.353 where: short stacking energy: -60.353 Base-Backbone interact. energy: -0.193 local terms energy: -101.534307 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -6.056 tors. eta vs tors. theta energy: -14.183 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: 147 Temperature: 1.300000 Total energy: -139.099694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.099694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.099694 (E_RNA) where: Base-Base interactions energy: -60.579 where: short stacking energy: -54.162 Base-Backbone interact. energy: -0.399 local terms energy: -78.121738 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -0.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -143.520020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.520020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.520020 (E_RNA) where: Base-Base interactions energy: -55.974 where: short stacking energy: -52.274 Base-Backbone interact. energy: -0.361 local terms energy: -87.185495 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -1.455 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: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -497.988257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.988257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.988257 (E_RNA) where: Base-Base interactions energy: -337.484 where: short stacking energy: -148.952 Base-Backbone interact. energy: -0.210 local terms energy: -160.294825 where: bonds (distance) C4'-P energy: -30.496 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -36.130 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -42.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -460.137227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.137227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.137227 (E_RNA) where: Base-Base interactions energy: -309.954 where: short stacking energy: -129.613 Base-Backbone interact. energy: -0.749 local terms energy: -149.434311 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -39.297 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: 9 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -468.705135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.705135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.705135 (E_RNA) where: Base-Base interactions energy: -302.143 where: short stacking energy: -153.488 Base-Backbone interact. energy: -0.050 local terms energy: -166.511758 where: bonds (distance) C4'-P energy: -31.089 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -48.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -367.819766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.819766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.819766 (E_RNA) where: Base-Base interactions energy: -233.689 where: short stacking energy: -110.181 Base-Backbone interact. energy: -0.811 local terms energy: -133.320292 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -25.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -357.453689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.453689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.453689 (E_RNA) where: Base-Base interactions energy: -227.215 where: short stacking energy: -101.673 Base-Backbone interact. energy: -1.195 local terms energy: -129.043933 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -33.492 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -26.895 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: 2 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -359.770450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.770450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.770450 (E_RNA) where: Base-Base interactions energy: -222.279 where: short stacking energy: -100.976 Base-Backbone interact. energy: -0.757 local terms energy: -136.734412 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -29.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -338.004355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.004355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.004355 (E_RNA) where: Base-Base interactions energy: -217.198 where: short stacking energy: -85.834 Base-Backbone interact. energy: -0.170 local terms energy: -120.636748 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -21.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -167.126725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.126725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.126725 (E_RNA) where: Base-Base interactions energy: -74.550 where: short stacking energy: -40.892 Base-Backbone interact. energy: 1.407 local terms energy: -93.982878 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -21.249 flat angles P-C4'-P energy: -13.941 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: 148 Temperature: 1.300000 Total energy: -161.559807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.559807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.559807 (E_RNA) where: Base-Base interactions energy: -81.127 where: short stacking energy: -49.785 Base-Backbone interact. energy: -0.508 local terms energy: -79.924674 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -18.237 flat angles P-C4'-P energy: -10.672 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: 10, replica: 1 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -141.483770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.483770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.483770 (E_RNA) where: Base-Base interactions energy: -42.696 where: short stacking energy: -35.620 Base-Backbone interact. energy: -0.504 local terms energy: -98.283160 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -12.738 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: 1, replica: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -496.736310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.736310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.736310 (E_RNA) where: Base-Base interactions energy: -341.552 where: short stacking energy: -144.700 Base-Backbone interact. energy: -0.682 local terms energy: -154.501890 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -44.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -472.153140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.153140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.153140 (E_RNA) where: Base-Base interactions energy: -297.935 where: short stacking energy: -151.146 Base-Backbone interact. energy: -0.020 local terms energy: -174.198497 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -36.535 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -460.047451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.047451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.047451 (E_RNA) where: Base-Base interactions energy: -306.638 where: short stacking energy: -129.082 Base-Backbone interact. energy: -1.224 local terms energy: -152.185496 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -32.539 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -39.508 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: 4, replica: 5 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -374.745461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.745461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.745461 (E_RNA) where: Base-Base interactions energy: -243.966 where: short stacking energy: -119.685 Base-Backbone interact. energy: -0.257 local terms energy: -130.522447 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -31.377 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -28.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -376.269797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.269797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.269797 (E_RNA) where: Base-Base interactions energy: -238.028 where: short stacking energy: -105.596 Base-Backbone interact. energy: -0.279 local terms energy: -137.961967 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -30.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -337.602039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.602039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.602039 (E_RNA) where: Base-Base interactions energy: -206.661 where: short stacking energy: -109.208 Base-Backbone interact. energy: -0.088 local terms energy: -130.853020 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -26.606 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: 7, replica: 2 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -346.855109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.855109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.855109 (E_RNA) where: Base-Base interactions energy: -225.648 where: short stacking energy: -100.311 Base-Backbone interact. energy: -0.609 local terms energy: -120.598117 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -27.435 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: 6 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -152.532922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.532922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.532922 (E_RNA) where: Base-Base interactions energy: -57.864 where: short stacking energy: -46.422 Base-Backbone interact. energy: 1.487 local terms energy: -96.155473 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -9.193 tors. eta vs tors. theta energy: -6.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -144.003945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.003945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.003945 (E_RNA) where: Base-Base interactions energy: -40.904 where: short stacking energy: -38.384 Base-Backbone interact. energy: -0.606 local terms energy: -102.493777 where: bonds (distance) C4'-P energy: -32.757 bonds (distance) P-C4' energy: -35.170 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -10.631 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: 10, replica: 1 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -148.750662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.750662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.750662 (E_RNA) where: Base-Base interactions energy: -61.202 where: short stacking energy: -49.126 Base-Backbone interact. energy: -1.441 local terms energy: -86.107898 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -0.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -508.205518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.205518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.205518 (E_RNA) where: Base-Base interactions energy: -342.547 where: short stacking energy: -146.781 Base-Backbone interact. energy: -0.592 local terms energy: -165.066369 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -28.612 tors. eta vs tors. theta energy: -45.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -469.558349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.558349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.558349 (E_RNA) where: Base-Base interactions energy: -307.465 where: short stacking energy: -148.467 Base-Backbone interact. energy: -0.117 local terms energy: -161.976457 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -48.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -454.466178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.466178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.466178 (E_RNA) where: Base-Base interactions energy: -313.491 where: short stacking energy: -135.782 Base-Backbone interact. energy: -0.379 local terms energy: -140.595952 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -38.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -376.012537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.012537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.012537 (E_RNA) where: Base-Base interactions energy: -247.644 where: short stacking energy: -101.537 Base-Backbone interact. energy: 0.034 local terms energy: -128.402389 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -34.352 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -25.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -361.680468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.680468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.680468 (E_RNA) where: Base-Base interactions energy: -239.020 where: short stacking energy: -120.132 Base-Backbone interact. energy: -0.101 local terms energy: -122.559669 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -32.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -364.433507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.433507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.433507 (E_RNA) where: Base-Base interactions energy: -225.439 where: short stacking energy: -108.499 Base-Backbone interact. energy: -0.125 local terms energy: -138.868971 where: bonds (distance) C4'-P energy: -31.151 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -30.693 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: 150 Temperature: 1.200000 Total energy: -335.711857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.711857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.711857 (E_RNA) where: Base-Base interactions energy: -215.608 where: short stacking energy: -86.460 Base-Backbone interact. energy: -0.488 local terms energy: -119.615117 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -21.356 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: 8, replica: 6 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -169.536065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.536065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.536065 (E_RNA) where: Base-Base interactions energy: -85.155 where: short stacking energy: -49.318 Base-Backbone interact. energy: -1.544 local terms energy: -82.837063 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -9.633 tors. eta vs tors. theta energy: 6.245 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: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -148.421918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.421918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.421918 (E_RNA) where: Base-Base interactions energy: -69.806 where: short stacking energy: -57.413 Base-Backbone interact. energy: -1.689 local terms energy: -76.926693 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -19.914 flat angles P-C4'-P energy: -5.661 tors. eta vs tors. theta energy: -2.794 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: 10, replica: 1 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -137.115049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.115049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.115049 (E_RNA) where: Base-Base interactions energy: -46.626 where: short stacking energy: -38.280 Base-Backbone interact. energy: 3.248 local terms energy: -93.736831 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -12.394 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: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -500.551028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.551028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.551028 (E_RNA) where: Base-Base interactions energy: -340.817 where: short stacking energy: -148.877 Base-Backbone interact. energy: -0.497 local terms energy: -159.236734 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -45.885 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: 9 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -463.985550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.985550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.985550 (E_RNA) where: Base-Base interactions energy: -304.773 where: short stacking energy: -153.719 Base-Backbone interact. energy: -0.828 local terms energy: -158.384171 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -48.811 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: 4 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -449.209645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.209645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.209645 (E_RNA) where: Base-Base interactions energy: -294.870 where: short stacking energy: -133.638 Base-Backbone interact. energy: -2.251 local terms energy: -152.088350 where: bonds (distance) C4'-P energy: -31.630 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -36.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -377.575141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.575141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.575141 (E_RNA) where: Base-Base interactions energy: -234.810 where: short stacking energy: -118.923 Base-Backbone interact. energy: 0.948 local terms energy: -143.712817 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -36.541 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: 10 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -366.441619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.441619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.441619 (E_RNA) where: Base-Base interactions energy: -228.675 where: short stacking energy: -113.878 Base-Backbone interact. energy: -0.191 local terms energy: -137.575656 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -32.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -347.368505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.368505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.368505 (E_RNA) where: Base-Base interactions energy: -214.878 where: short stacking energy: -102.303 Base-Backbone interact. energy: -0.743 local terms energy: -131.747460 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -28.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -332.600843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.600843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.600843 (E_RNA) where: Base-Base interactions energy: -206.074 where: short stacking energy: -100.540 Base-Backbone interact. energy: -0.778 local terms energy: -125.748984 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -22.773 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: 8 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -154.895833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.895833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.895833 (E_RNA) where: Base-Base interactions energy: -70.115 where: short stacking energy: -46.454 Base-Backbone interact. energy: -1.326 local terms energy: -83.454346 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -0.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -141.927216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.927216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.927216 (E_RNA) where: Base-Base interactions energy: -54.781 where: short stacking energy: -45.019 Base-Backbone interact. energy: -0.577 local terms energy: -86.568820 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: 1.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -133.237994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.237994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.237994 (E_RNA) where: Base-Base interactions energy: -40.900 where: short stacking energy: -32.911 Base-Backbone interact. energy: -0.478 local terms energy: -91.859908 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -34.406 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -11.072 tors. eta vs tors. theta energy: 6.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -475.695317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.695317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.695317 (E_RNA) where: Base-Base interactions energy: -314.988 where: short stacking energy: -163.956 Base-Backbone interact. energy: -0.265 local terms energy: -160.442905 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -36.528 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -48.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -499.056475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.056475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.056475 (E_RNA) where: Base-Base interactions energy: -340.570 where: short stacking energy: -151.720 Base-Backbone interact. energy: -0.797 local terms energy: -157.689745 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -44.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -453.060319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.060319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.060319 (E_RNA) where: Base-Base interactions energy: -298.429 where: short stacking energy: -136.955 Base-Backbone interact. energy: -0.663 local terms energy: -153.968917 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -40.231 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: 152 Temperature: 1.050000 Total energy: -371.264949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.264949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.264949 (E_RNA) where: Base-Base interactions energy: -231.968 where: short stacking energy: -112.730 Base-Backbone interact. energy: -0.473 local terms energy: -138.823670 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -31.078 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: 5, replica: 2 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -350.742465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.742465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.742465 (E_RNA) where: Base-Base interactions energy: -227.646 where: short stacking energy: -118.273 Base-Backbone interact. energy: -0.038 local terms energy: -123.058622 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -29.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -337.659295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.659295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.659295 (E_RNA) where: Base-Base interactions energy: -215.082 where: short stacking energy: -115.262 Base-Backbone interact. energy: 0.040 local terms energy: -122.617406 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -27.888 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: 3 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -318.299236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.299236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.299236 (E_RNA) where: Base-Base interactions energy: -191.081 where: short stacking energy: -90.720 Base-Backbone interact. energy: -0.131 local terms energy: -127.086774 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -27.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -157.838865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.838865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.838865 (E_RNA) where: Base-Base interactions energy: -63.035 where: short stacking energy: -48.318 Base-Backbone interact. energy: -0.486 local terms energy: -94.317719 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -33.453 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -12.242 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: 9, replica: 1 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -148.996954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.996954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.996954 (E_RNA) where: Base-Base interactions energy: -56.204 where: short stacking energy: -52.177 Base-Backbone interact. energy: -0.970 local terms energy: -91.822652 where: bonds (distance) C4'-P energy: -30.166 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -23.412 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: 3.505 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: 6 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -183.169917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.169917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.169917 (E_RNA) where: Base-Base interactions energy: -87.579 where: short stacking energy: -67.751 Base-Backbone interact. energy: -1.901 local terms energy: -93.689863 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -7.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -465.290676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.290676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.290676 (E_RNA) where: Base-Base interactions energy: -304.049 where: short stacking energy: -143.791 Base-Backbone interact. energy: -0.077 local terms energy: -161.164800 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -33.984 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -47.657 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: 2, replica: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -496.844639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.844639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.844639 (E_RNA) where: Base-Base interactions energy: -341.671 where: short stacking energy: -145.389 Base-Backbone interact. energy: -0.323 local terms energy: -154.851156 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -42.634 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: 153 Temperature: 1.000000 Total energy: -447.719776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.719776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.719776 (E_RNA) where: Base-Base interactions energy: -303.114 where: short stacking energy: -124.913 Base-Backbone interact. energy: -0.820 local terms energy: -143.786033 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -35.898 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: 2 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -356.891268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.891268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.891268 (E_RNA) where: Base-Base interactions energy: -223.436 where: short stacking energy: -116.608 Base-Backbone interact. energy: -0.673 local terms energy: -132.782409 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -32.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -376.195465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.195465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.195465 (E_RNA) where: Base-Base interactions energy: -238.879 where: short stacking energy: -116.774 Base-Backbone interact. energy: -0.397 local terms energy: -136.919251 where: bonds (distance) C4'-P energy: -30.294 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -33.384 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: 10 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -325.831873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.831873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.831873 (E_RNA) where: Base-Base interactions energy: -209.470 where: short stacking energy: -101.046 Base-Backbone interact. energy: -0.601 local terms energy: -115.760245 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -29.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -341.801653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.801653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.801653 (E_RNA) where: Base-Base interactions energy: -218.384 where: short stacking energy: -81.095 Base-Backbone interact. energy: -0.424 local terms energy: -122.993392 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -25.453 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: 8 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -143.749415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.749415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.749415 (E_RNA) where: Base-Base interactions energy: -55.313 where: short stacking energy: -50.974 Base-Backbone interact. energy: -0.422 local terms energy: -88.014555 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -9.504 tors. eta vs tors. theta energy: -4.550 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: 1 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -157.978825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.978825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.978825 (E_RNA) where: Base-Base interactions energy: -59.704 where: short stacking energy: -43.999 Base-Backbone interact. energy: -0.241 local terms energy: -98.033170 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -2.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -180.458315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.458315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.458315 (E_RNA) where: Base-Base interactions energy: -88.080 where: short stacking energy: -55.856 Base-Backbone interact. energy: -0.311 local terms energy: -92.067069 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -9.550 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: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -499.952257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.952257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.952257 (E_RNA) where: Base-Base interactions energy: -340.714 where: short stacking energy: -143.040 Base-Backbone interact. energy: -0.184 local terms energy: -159.054566 where: bonds (distance) C4'-P energy: -29.122 bonds (distance) P-C4' energy: -32.600 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -42.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -474.667659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.667659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.667659 (E_RNA) where: Base-Base interactions energy: -320.099 where: short stacking energy: -149.491 Base-Backbone interact. energy: -0.071 local terms energy: -154.498130 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -48.677 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: 3, replica: 4 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -437.843690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.843690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.843690 (E_RNA) where: Base-Base interactions energy: -287.560 where: short stacking energy: -134.936 Base-Backbone interact. energy: -1.205 local terms energy: -149.077980 where: bonds (distance) C4'-P energy: -33.443 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -40.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -378.955508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.955508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.955508 (E_RNA) where: Base-Base interactions energy: -234.595 where: short stacking energy: -115.575 Base-Backbone interact. energy: -0.149 local terms energy: -144.210906 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -35.854 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -34.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -357.013155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.013155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.013155 (E_RNA) where: Base-Base interactions energy: -234.024 where: short stacking energy: -113.275 Base-Backbone interact. energy: -0.860 local terms energy: -122.129594 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -34.908 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: 10 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -330.120592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.120592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.120592 (E_RNA) where: Base-Base interactions energy: -202.647 where: short stacking energy: -87.920 Base-Backbone interact. energy: -0.260 local terms energy: -127.213209 where: bonds (distance) C4'-P energy: -32.827 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -19.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -346.153203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.153203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.153203 (E_RNA) where: Base-Base interactions energy: -226.856 where: short stacking energy: -117.658 Base-Backbone interact. energy: -0.031 local terms energy: -119.266322 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -27.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -158.013232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.013232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.013232 (E_RNA) where: Base-Base interactions energy: -74.632 where: short stacking energy: -63.202 Base-Backbone interact. energy: -0.731 local terms energy: -82.650081 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -21.068 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -0.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -138.733413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.733413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.733413 (E_RNA) where: Base-Base interactions energy: -59.721 where: short stacking energy: -49.363 Base-Backbone interact. energy: -1.411 local terms energy: -77.601496 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -17.771 flat angles P-C4'-P energy: -8.705 tors. eta vs tors. theta energy: -10.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -164.382593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.382593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.382593 (E_RNA) where: Base-Base interactions energy: -63.499 where: short stacking energy: -59.035 Base-Backbone interact. energy: -0.297 local terms energy: -100.586022 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -21.026 flat angles P-C4'-P energy: -14.968 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: 1, replica: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -490.172003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.172003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.172003 (E_RNA) where: Base-Base interactions energy: -330.085 where: short stacking energy: -136.252 Base-Backbone interact. energy: -0.220 local terms energy: -159.866603 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -34.788 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -39.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -451.282634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.282634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.282634 (E_RNA) where: Base-Base interactions energy: -300.711 where: short stacking energy: -134.282 Base-Backbone interact. energy: -1.533 local terms energy: -149.037885 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -36.338 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: 3, replica: 9 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -436.948802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.948802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.948802 (E_RNA) where: Base-Base interactions energy: -287.080 where: short stacking energy: -142.346 Base-Backbone interact. energy: -0.113 local terms energy: -149.756043 where: bonds (distance) C4'-P energy: -28.423 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -44.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -367.685776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.685776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.685776 (E_RNA) where: Base-Base interactions energy: -235.562 where: short stacking energy: -119.084 Base-Backbone interact. energy: -0.019 local terms energy: -132.104348 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -31.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -372.353187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.353187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.353187 (E_RNA) where: Base-Base interactions energy: -239.069 where: short stacking energy: -105.041 Base-Backbone interact. energy: -0.053 local terms energy: -133.231579 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -28.584 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: 10 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -341.822943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.822943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.822943 (E_RNA) where: Base-Base interactions energy: -228.957 where: short stacking energy: -102.663 Base-Backbone interact. energy: 2.022 local terms energy: -114.888096 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -30.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -318.975463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.975463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.975463 (E_RNA) where: Base-Base interactions energy: -193.576 where: short stacking energy: -102.982 Base-Backbone interact. energy: -0.730 local terms energy: -124.669413 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -25.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -174.676840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.676840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.676840 (E_RNA) where: Base-Base interactions energy: -77.377 where: short stacking energy: -63.131 Base-Backbone interact. energy: 0.185 local terms energy: -97.484830 where: bonds (distance) C4'-P energy: -29.491 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -4.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -148.443353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.443353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.443353 (E_RNA) where: Base-Base interactions energy: -61.805 where: short stacking energy: -42.374 Base-Backbone interact. energy: -2.017 local terms energy: -84.621874 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: 5.514 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: 1 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -132.653521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.653521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.653521 (E_RNA) where: Base-Base interactions energy: -55.272 where: short stacking energy: -32.688 Base-Backbone interact. energy: 2.979 local terms energy: -80.359652 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -31.451 flat angles C4'-P-C4' energy: -14.831 flat angles P-C4'-P energy: -10.693 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: 1, replica: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -505.762784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.762784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.762784 (E_RNA) where: Base-Base interactions energy: -345.054 where: short stacking energy: -148.769 Base-Backbone interact. energy: -0.213 local terms energy: -160.495953 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -40.215 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: 4 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -457.946429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.946429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.946429 (E_RNA) where: Base-Base interactions energy: -305.095 where: short stacking energy: -140.423 Base-Backbone interact. energy: -1.392 local terms energy: -151.459445 where: bonds (distance) C4'-P energy: -31.097 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -40.178 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: 3, replica: 9 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -429.423103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.423103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.423103 (E_RNA) where: Base-Base interactions energy: -271.688 where: short stacking energy: -149.381 Base-Backbone interact. energy: -0.401 local terms energy: -157.333637 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -31.826 flat angles C4'-P-C4' energy: -36.047 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -43.906 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: 5 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -373.267061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.267061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.267061 (E_RNA) where: Base-Base interactions energy: -248.046 where: short stacking energy: -112.136 Base-Backbone interact. energy: -0.861 local terms energy: -124.360073 where: bonds (distance) C4'-P energy: -14.910 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -36.586 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -28.502 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: 10 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -319.985115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.985115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.985115 (E_RNA) where: Base-Base interactions energy: -198.231 where: short stacking energy: -98.691 Base-Backbone interact. energy: -0.214 local terms energy: -121.540104 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -19.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -356.090357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.090357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.090357 (E_RNA) where: Base-Base interactions energy: -222.256 where: short stacking energy: -119.955 Base-Backbone interact. energy: 1.275 local terms energy: -135.108731 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -30.863 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -33.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -329.844087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.844087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.844087 (E_RNA) where: Base-Base interactions energy: -215.196 where: short stacking energy: -95.795 Base-Backbone interact. energy: -0.133 local terms energy: -114.515045 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -18.044 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: 8, replica: 8 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -167.284997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.284997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.284997 (E_RNA) where: Base-Base interactions energy: -69.868 where: short stacking energy: -37.839 Base-Backbone interact. energy: 0.039 local terms energy: -97.455895 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -5.486 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: 6 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -147.460259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.460259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.460259 (E_RNA) where: Base-Base interactions energy: -60.192 where: short stacking energy: -42.287 Base-Backbone interact. energy: -0.795 local terms energy: -86.472619 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -22.262 flat angles P-C4'-P energy: -8.689 tors. eta vs tors. theta energy: -1.052 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: 10, replica: 1 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -148.679263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.679263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.679263 (E_RNA) where: Base-Base interactions energy: -65.346 where: short stacking energy: -60.290 Base-Backbone interact. energy: -0.843 local terms energy: -82.490040 where: bonds (distance) C4'-P energy: -30.630 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -11.460 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: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -495.302575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.302575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.302575 (E_RNA) where: Base-Base interactions energy: -341.832 where: short stacking energy: -155.176 Base-Backbone interact. energy: -0.167 local terms energy: -153.303510 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -39.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -438.736123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.736123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.736123 (E_RNA) where: Base-Base interactions energy: -286.453 where: short stacking energy: -136.223 Base-Backbone interact. energy: 0.545 local terms energy: -152.828104 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -44.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -437.692523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.692523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.692523 (E_RNA) where: Base-Base interactions energy: -294.514 where: short stacking energy: -127.821 Base-Backbone interact. energy: -0.637 local terms energy: -142.541440 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -39.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -369.068335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.068335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.068335 (E_RNA) where: Base-Base interactions energy: -239.580 where: short stacking energy: -106.539 Base-Backbone interact. energy: 0.927 local terms energy: -130.415175 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -30.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -292.954046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.954046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.954046 (E_RNA) where: Base-Base interactions energy: -166.741 where: short stacking energy: -92.624 Base-Backbone interact. energy: -0.633 local terms energy: -125.579756 where: bonds (distance) C4'-P energy: -29.921 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -19.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -337.082395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.082395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.082395 (E_RNA) where: Base-Base interactions energy: -209.601 where: short stacking energy: -91.095 Base-Backbone interact. energy: -0.039 local terms energy: -127.443157 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -33.576 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -23.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -316.648150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.648150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.648150 (E_RNA) where: Base-Base interactions energy: -199.368 where: short stacking energy: -88.103 Base-Backbone interact. energy: 0.581 local terms energy: -117.861309 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -20.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -154.947773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.947773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.947773 (E_RNA) where: Base-Base interactions energy: -64.413 where: short stacking energy: -44.395 Base-Backbone interact. energy: -0.569 local terms energy: -89.966307 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -0.801 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: 6 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -163.339663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.339663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.339663 (E_RNA) where: Base-Base interactions energy: -76.142 where: short stacking energy: -47.267 Base-Backbone interact. energy: 0.063 local terms energy: -87.260866 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -11.557 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: 10, replica: 1 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -138.544277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.544277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.544277 (E_RNA) where: Base-Base interactions energy: -46.127 where: short stacking energy: -45.424 Base-Backbone interact. energy: -0.235 local terms energy: -92.182598 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -13.138 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: 1, replica: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -493.131046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.131046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.131046 (E_RNA) where: Base-Base interactions energy: -340.393 where: short stacking energy: -144.101 Base-Backbone interact. energy: -1.127 local terms energy: -151.610983 where: bonds (distance) C4'-P energy: -29.523 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -42.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -467.177835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.177835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.177835 (E_RNA) where: Base-Base interactions energy: -304.913 where: short stacking energy: -150.424 Base-Backbone interact. energy: -0.015 local terms energy: -162.249766 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -47.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -447.894905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.894905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.894905 (E_RNA) where: Base-Base interactions energy: -286.218 where: short stacking energy: -129.952 Base-Backbone interact. energy: -1.195 local terms energy: -160.482329 where: bonds (distance) C4'-P energy: -34.960 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -38.226 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: 5 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -382.159353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.159353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.159353 (E_RNA) where: Base-Base interactions energy: -231.117 where: short stacking energy: -121.554 Base-Backbone interact. energy: -0.157 local terms energy: -150.884785 where: bonds (distance) C4'-P energy: -32.384 bonds (distance) P-C4' energy: -32.921 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -31.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -356.152159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.152159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.152159 (E_RNA) where: Base-Base interactions energy: -223.700 where: short stacking energy: -105.220 Base-Backbone interact. energy: 0.465 local terms energy: -132.917436 where: bonds (distance) C4'-P energy: -31.924 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -25.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -317.735436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.735436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.735436 (E_RNA) where: Base-Base interactions energy: -205.768 where: short stacking energy: -93.238 Base-Backbone interact. energy: -1.071 local terms energy: -110.896133 where: bonds (distance) C4'-P energy: -29.776 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -11.661 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: 2 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -329.098422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.098422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.098422 (E_RNA) where: Base-Base interactions energy: -213.986 where: short stacking energy: -105.090 Base-Backbone interact. energy: -0.113 local terms energy: -114.998811 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -9.156 tors. eta vs tors. theta energy: -30.144 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: 8 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -247.914710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.914710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.914710 (E_RNA) where: Base-Base interactions energy: -151.350 where: short stacking energy: -76.943 Base-Backbone interact. energy: 4.073 local terms energy: -100.637816 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -11.198 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: 9, replica: 1 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -140.262089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.262089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.262089 (E_RNA) where: Base-Base interactions energy: -57.386 where: short stacking energy: -38.364 Base-Backbone interact. energy: -1.982 local terms energy: -80.894583 where: bonds (distance) C4'-P energy: -32.033 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -20.702 flat angles P-C4'-P energy: -11.592 tors. eta vs tors. theta energy: 3.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -140.773158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.773158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.773158 (E_RNA) where: Base-Base interactions energy: -60.445 where: short stacking energy: -50.101 Base-Backbone interact. energy: 0.718 local terms energy: -81.045728 where: bonds (distance) C4'-P energy: -13.654 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -22.835 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -5.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -497.205327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.205327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.205327 (E_RNA) where: Base-Base interactions energy: -347.245 where: short stacking energy: -148.792 Base-Backbone interact. energy: -0.225 local terms energy: -149.735487 where: bonds (distance) C4'-P energy: -31.089 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -41.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -455.299085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.299085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.299085 (E_RNA) where: Base-Base interactions energy: -290.062 where: short stacking energy: -145.171 Base-Backbone interact. energy: -0.075 local terms energy: -165.161974 where: bonds (distance) C4'-P energy: -30.686 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -36.435 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -46.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -449.232904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.232904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.232904 (E_RNA) where: Base-Base interactions energy: -300.529 where: short stacking energy: -145.121 Base-Backbone interact. energy: -0.242 local terms energy: -148.461566 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -31.585 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -38.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -378.838774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.838774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.838774 (E_RNA) where: Base-Base interactions energy: -255.254 where: short stacking energy: -108.482 Base-Backbone interact. energy: -0.538 local terms energy: -123.047076 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -24.775 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: 5, replica: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -354.874701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.874701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.874701 (E_RNA) where: Base-Base interactions energy: -220.402 where: short stacking energy: -111.812 Base-Backbone interact. energy: 0.870 local terms energy: -135.341940 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -31.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -364.957480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.957480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.957480 (E_RNA) where: Base-Base interactions energy: -226.572 where: short stacking energy: -105.444 Base-Backbone interact. energy: -0.129 local terms energy: -138.256010 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -31.446 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: 10 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -287.767351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.767351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.767351 (E_RNA) where: Base-Base interactions energy: -182.406 where: short stacking energy: -87.662 Base-Backbone interact. energy: 1.536 local terms energy: -106.896918 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -14.244 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: 8, replica: 8 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -248.850923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.850923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.850923 (E_RNA) where: Base-Base interactions energy: -142.500 where: short stacking energy: -56.210 Base-Backbone interact. energy: -0.538 local terms energy: -105.812004 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -5.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -157.005454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.005454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.005454 (E_RNA) where: Base-Base interactions energy: -65.549 where: short stacking energy: -48.434 Base-Backbone interact. energy: -0.677 local terms energy: -90.779797 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -20.000 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -5.356 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: 159 Temperature: 1.350000 Total energy: -142.733119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.733119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.733119 (E_RNA) where: Base-Base interactions energy: -64.987 where: short stacking energy: -53.500 Base-Backbone interact. energy: 1.821 local terms energy: -79.567137 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -17.933 flat angles P-C4'-P energy: -10.874 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: 1, replica: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -471.171423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.171423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.171423 (E_RNA) where: Base-Base interactions energy: -317.684 where: short stacking energy: -137.124 Base-Backbone interact. energy: -0.094 local terms energy: -153.393775 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -32.696 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -39.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -452.734018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.734018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.734018 (E_RNA) where: Base-Base interactions energy: -312.270 where: short stacking energy: -146.475 Base-Backbone interact. energy: -0.271 local terms energy: -140.193063 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -41.640 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: 4 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -455.740690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.740690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.740690 (E_RNA) where: Base-Base interactions energy: -308.807 where: short stacking energy: -143.754 Base-Backbone interact. energy: 0.510 local terms energy: -147.442817 where: bonds (distance) C4'-P energy: -30.046 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -40.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -377.616075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.616075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.616075 (E_RNA) where: Base-Base interactions energy: -241.511 where: short stacking energy: -97.529 Base-Backbone interact. energy: -0.271 local terms energy: -135.834058 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -28.050 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: 2 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -373.513880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.513880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.513880 (E_RNA) where: Base-Base interactions energy: -231.768 where: short stacking energy: -114.728 Base-Backbone interact. energy: -0.015 local terms energy: -141.730876 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -37.175 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: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -355.329664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.329664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.329664 (E_RNA) where: Base-Base interactions energy: -234.341 where: short stacking energy: -104.925 Base-Backbone interact. energy: -0.573 local terms energy: -120.415490 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -32.622 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -9.863 tors. eta vs tors. theta energy: -24.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -267.318728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.318728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.318728 (E_RNA) where: Base-Base interactions energy: -154.141 where: short stacking energy: -78.725 Base-Backbone interact. energy: 2.007 local terms energy: -115.183905 where: bonds (distance) C4'-P energy: -32.936 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -19.088 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: 8 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -282.212972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.212972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.212972 (E_RNA) where: Base-Base interactions energy: -179.140 where: short stacking energy: -87.472 Base-Backbone interact. energy: -0.245 local terms energy: -102.828209 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -7.294 tors. eta vs tors. theta energy: -22.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -142.680756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.680756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.680756 (E_RNA) where: Base-Base interactions energy: -62.478 where: short stacking energy: -49.317 Base-Backbone interact. energy: 0.777 local terms energy: -80.980261 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -6.927 tors. eta vs tors. theta energy: -2.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -161.272026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.272026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.272026 (E_RNA) where: Base-Base interactions energy: -67.258 where: short stacking energy: -57.305 Base-Backbone interact. energy: 2.799 local terms energy: -96.813168 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -6.227 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: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -503.056101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.056101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.056101 (E_RNA) where: Base-Base interactions energy: -341.218 where: short stacking energy: -150.196 Base-Backbone interact. energy: -0.164 local terms energy: -161.673919 where: bonds (distance) C4'-P energy: -30.174 bonds (distance) P-C4' energy: -32.264 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -43.773 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: 4 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -462.937753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.937753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.937753 (E_RNA) where: Base-Base interactions energy: -308.823 where: short stacking energy: -129.435 Base-Backbone interact. energy: -0.868 local terms energy: -153.246673 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -36.066 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -33.878 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: 9 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -454.625670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.625670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.625670 (E_RNA) where: Base-Base interactions energy: -295.461 where: short stacking energy: -150.451 Base-Backbone interact. energy: 0.458 local terms energy: -159.622261 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -48.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -363.846537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.846537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.846537 (E_RNA) where: Base-Base interactions energy: -230.140 where: short stacking energy: -120.567 Base-Backbone interact. energy: -0.900 local terms energy: -132.806218 where: bonds (distance) C4'-P energy: -33.346 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -32.355 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: 3 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -369.260163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.260163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.260163 (E_RNA) where: Base-Base interactions energy: -223.664 where: short stacking energy: -105.504 Base-Backbone interact. energy: -0.222 local terms energy: -145.374225 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -31.566 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: 5 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -343.893370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.893370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.893370 (E_RNA) where: Base-Base interactions energy: -224.930 where: short stacking energy: -97.882 Base-Backbone interact. energy: -0.776 local terms energy: -118.187357 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -24.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -285.089217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.089217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.089217 (E_RNA) where: Base-Base interactions energy: -168.234 where: short stacking energy: -90.598 Base-Backbone interact. energy: -0.059 local terms energy: -116.796370 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -28.490 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: 8, replica: 8 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -311.169765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.169765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.169765 (E_RNA) where: Base-Base interactions energy: -199.117 where: short stacking energy: -89.116 Base-Backbone interact. energy: -1.355 local terms energy: -110.697346 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -18.335 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: 6 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -142.768642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.768642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.768642 (E_RNA) where: Base-Base interactions energy: -53.304 where: short stacking energy: -49.278 Base-Backbone interact. energy: -0.143 local terms energy: -89.321252 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: 2.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -129.414580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.414580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.414580 (E_RNA) where: Base-Base interactions energy: -52.047 where: short stacking energy: -34.786 Base-Backbone interact. energy: -0.133 local terms energy: -77.234022 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -21.722 flat angles P-C4'-P energy: -12.964 tors. eta vs tors. theta energy: 2.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -499.175682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.175682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.175682 (E_RNA) where: Base-Base interactions energy: -339.086 where: short stacking energy: -146.973 Base-Backbone interact. energy: -0.658 local terms energy: -159.430851 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -32.581 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -41.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -466.705771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.705771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.705771 (E_RNA) where: Base-Base interactions energy: -307.456 where: short stacking energy: -135.096 Base-Backbone interact. energy: -1.064 local terms energy: -158.185774 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -35.353 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -37.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -463.437807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.437807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.437807 (E_RNA) where: Base-Base interactions energy: -300.495 where: short stacking energy: -155.204 Base-Backbone interact. energy: 0.707 local terms energy: -163.650031 where: bonds (distance) C4'-P energy: -36.037 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -48.310 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: 2 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -362.546941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.546941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.546941 (E_RNA) where: Base-Base interactions energy: -227.585 where: short stacking energy: -118.487 Base-Backbone interact. energy: -0.764 local terms energy: -134.198049 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -33.764 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -35.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -369.616953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.616953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.616953 (E_RNA) where: Base-Base interactions energy: -234.316 where: short stacking energy: -108.964 Base-Backbone interact. energy: -0.193 local terms energy: -135.107783 where: bonds (distance) C4'-P energy: -29.896 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -28.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -326.220572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.220572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.220572 (E_RNA) where: Base-Base interactions energy: -202.185 where: short stacking energy: -98.403 Base-Backbone interact. energy: -0.627 local terms energy: -123.409217 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -26.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -322.152168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.152168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.152168 (E_RNA) where: Base-Base interactions energy: -200.933 where: short stacking energy: -91.077 Base-Backbone interact. energy: 0.822 local terms energy: -122.040348 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -32.166 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -18.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -300.909283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.909283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.909283 (E_RNA) where: Base-Base interactions energy: -187.527 where: short stacking energy: -98.823 Base-Backbone interact. energy: -0.008 local terms energy: -113.374272 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -31.083 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: 6 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -150.075986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.075986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.075986 (E_RNA) where: Base-Base interactions energy: -68.295 where: short stacking energy: -49.464 Base-Backbone interact. energy: 0.588 local terms energy: -82.369017 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -17.423 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -10.770 tors. eta vs tors. theta energy: -8.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -134.793713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.793713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.793713 (E_RNA) where: Base-Base interactions energy: -48.680 where: short stacking energy: -38.906 Base-Backbone interact. energy: 1.593 local terms energy: -87.706851 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: 7.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -501.968679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.968679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.968679 (E_RNA) where: Base-Base interactions energy: -340.100 where: short stacking energy: -159.331 Base-Backbone interact. energy: -0.399 local terms energy: -161.469554 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -45.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -484.881817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.881817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.881817 (E_RNA) where: Base-Base interactions energy: -321.391 where: short stacking energy: -145.435 Base-Backbone interact. energy: -1.143 local terms energy: -162.348029 where: bonds (distance) C4'-P energy: -31.130 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -40.768 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: 3, replica: 9 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -449.247814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.247814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.247814 (E_RNA) where: Base-Base interactions energy: -290.425 where: short stacking energy: -143.336 Base-Backbone interact. energy: -0.047 local terms energy: -158.775684 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -46.323 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: 3 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -371.475775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.475775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.475775 (E_RNA) where: Base-Base interactions energy: -231.687 where: short stacking energy: -117.482 Base-Backbone interact. energy: -0.906 local terms energy: -138.882632 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -32.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -361.388888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.388888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.388888 (E_RNA) where: Base-Base interactions energy: -229.755 where: short stacking energy: -102.452 Base-Backbone interact. energy: 1.040 local terms energy: -132.673203 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -30.093 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: 6, replica: 5 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -309.602681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.602681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.602681 (E_RNA) where: Base-Base interactions energy: -187.342 where: short stacking energy: -77.141 Base-Backbone interact. energy: -0.642 local terms energy: -121.618572 where: bonds (distance) C4'-P energy: -30.782 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -10.845 tors. eta vs tors. theta energy: -24.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -310.937091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.937091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.937091 (E_RNA) where: Base-Base interactions energy: -191.993 where: short stacking energy: -95.100 Base-Backbone interact. energy: -0.009 local terms energy: -118.935004 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -19.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -301.355519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.355519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.355519 (E_RNA) where: Base-Base interactions energy: -187.821 where: short stacking energy: -90.804 Base-Backbone interact. energy: -0.290 local terms energy: -113.244554 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -23.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -161.875031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.875031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.875031 (E_RNA) where: Base-Base interactions energy: -82.712 where: short stacking energy: -42.269 Base-Backbone interact. energy: -0.519 local terms energy: -78.644044 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -6.883 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: 10, replica: 1 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -135.964695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.964695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.964695 (E_RNA) where: Base-Base interactions energy: -40.806 where: short stacking energy: -40.146 Base-Backbone interact. energy: 0.659 local terms energy: -95.817906 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -17.444 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -6.488 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: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -494.258773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.258773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.258773 (E_RNA) where: Base-Base interactions energy: -335.255 where: short stacking energy: -145.720 Base-Backbone interact. energy: -0.293 local terms energy: -158.710879 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -32.976 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -44.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -463.478619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.478619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.478619 (E_RNA) where: Base-Base interactions energy: -307.364 where: short stacking energy: -145.011 Base-Backbone interact. energy: -0.251 local terms energy: -155.863355 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -44.017 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: 3 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -389.514012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.514012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.514012 (E_RNA) where: Base-Base interactions energy: -248.383 where: short stacking energy: -129.360 Base-Backbone interact. energy: -0.251 local terms energy: -140.880006 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -35.023 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: 4, replica: 9 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -434.538184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.538184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.538184 (E_RNA) where: Base-Base interactions energy: -272.760 where: short stacking energy: -130.656 Base-Backbone interact. energy: -0.222 local terms energy: -161.556119 where: bonds (distance) C4'-P energy: -32.902 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -40.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -355.855959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.855959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.855959 (E_RNA) where: Base-Base interactions energy: -224.953 where: short stacking energy: -107.576 Base-Backbone interact. energy: 0.241 local terms energy: -131.143756 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -32.710 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -27.370 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: 5 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -320.608163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.608163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.608163 (E_RNA) where: Base-Base interactions energy: -192.892 where: short stacking energy: -111.283 Base-Backbone interact. energy: -0.177 local terms energy: -127.539042 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -32.272 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -25.403 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: 10 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -377.502399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.502399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.502399 (E_RNA) where: Base-Base interactions energy: -244.681 where: short stacking energy: -94.093 Base-Backbone interact. energy: -1.201 local terms energy: -131.620889 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -34.403 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -23.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -302.072748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.072748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.072748 (E_RNA) where: Base-Base interactions energy: -197.121 where: short stacking energy: -95.326 Base-Backbone interact. energy: -0.026 local terms energy: -104.925909 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -24.145 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: 1 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -149.232685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.232685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.232685 (E_RNA) where: Base-Base interactions energy: -49.531 where: short stacking energy: -40.596 Base-Backbone interact. energy: -0.110 local terms energy: -99.591642 where: bonds (distance) C4'-P energy: -31.594 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -21.494 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -2.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -133.589285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.589285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.589285 (E_RNA) where: Base-Base interactions energy: -44.222 where: short stacking energy: -43.203 Base-Backbone interact. energy: 0.013 local terms energy: -89.380031 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -32.995 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: 4.143 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: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -502.189409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.189409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.189409 (E_RNA) where: Base-Base interactions energy: -342.125 where: short stacking energy: -156.552 Base-Backbone interact. energy: -0.193 local terms energy: -159.872235 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -47.900 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: 4 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -447.606935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.606935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.606935 (E_RNA) where: Base-Base interactions energy: -288.509 where: short stacking energy: -135.467 Base-Backbone interact. energy: -0.629 local terms energy: -158.469593 where: bonds (distance) C4'-P energy: -29.809 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -36.397 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -35.810 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: 3 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -380.116365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.116365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.116365 (E_RNA) where: Base-Base interactions energy: -257.700 where: short stacking energy: -116.048 Base-Backbone interact. energy: -1.011 local terms energy: -121.405470 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -33.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -443.720984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.720984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.720984 (E_RNA) where: Base-Base interactions energy: -291.430 where: short stacking energy: -147.357 Base-Backbone interact. energy: -0.105 local terms energy: -152.185836 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -45.700 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: 2 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -365.157091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.157091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.157091 (E_RNA) where: Base-Base interactions energy: -245.196 where: short stacking energy: -99.802 Base-Backbone interact. energy: -0.265 local terms energy: -119.696302 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -26.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -409.024340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.024340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.024340 (E_RNA) where: Base-Base interactions energy: -285.732 where: short stacking energy: -123.455 Base-Backbone interact. energy: -0.298 local terms energy: -122.994409 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -32.881 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: 165 Temperature: 1.200000 Total energy: -301.128489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.128489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.128489 (E_RNA) where: Base-Base interactions energy: -183.982 where: short stacking energy: -95.656 Base-Backbone interact. energy: -0.361 local terms energy: -116.785778 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -21.256 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -24.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -311.354617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.354617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.354617 (E_RNA) where: Base-Base interactions energy: -198.540 where: short stacking energy: -83.386 Base-Backbone interact. energy: -0.607 local terms energy: -112.207869 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -17.756 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: 1 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -179.928361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.928361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.928361 (E_RNA) where: Base-Base interactions energy: -74.097 where: short stacking energy: -63.327 Base-Backbone interact. energy: -0.299 local terms energy: -105.532153 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -22.488 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -10.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -136.057839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.057839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.057839 (E_RNA) where: Base-Base interactions energy: -41.564 where: short stacking energy: -38.767 Base-Backbone interact. energy: 0.319 local terms energy: -94.812258 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -4.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -466.179821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.179821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.179821 (E_RNA) where: Base-Base interactions energy: -304.589 where: short stacking energy: -133.436 Base-Backbone interact. energy: -0.266 local terms energy: -161.324983 where: bonds (distance) C4'-P energy: -33.885 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -43.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -487.830849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.830849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.830849 (E_RNA) where: Base-Base interactions energy: -333.518 where: short stacking energy: -151.617 Base-Backbone interact. energy: -0.447 local terms energy: -153.865301 where: bonds (distance) C4'-P energy: -31.481 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -44.857 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: 166 Temperature: 1.000000 Total energy: -446.012121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.012121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.012121 (E_RNA) where: Base-Base interactions energy: -295.170 where: short stacking energy: -146.641 Base-Backbone interact. energy: -0.020 local terms energy: -150.821981 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -43.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -363.990477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.990477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.990477 (E_RNA) where: Base-Base interactions energy: -237.350 where: short stacking energy: -119.746 Base-Backbone interact. energy: -0.121 local terms energy: -126.519360 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -29.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -439.244817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.244817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.244817 (E_RNA) where: Base-Base interactions energy: -304.667 where: short stacking energy: -108.446 Base-Backbone interact. energy: -0.579 local terms energy: -133.998527 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -35.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -356.317567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.317567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.317567 (E_RNA) where: Base-Base interactions energy: -220.901 where: short stacking energy: -103.970 Base-Backbone interact. energy: -0.064 local terms energy: -135.353247 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -28.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -324.723169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.723169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.723169 (E_RNA) where: Base-Base interactions energy: -204.440 where: short stacking energy: -100.772 Base-Backbone interact. energy: 1.386 local terms energy: -121.669329 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -22.623 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -22.483 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: 5 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -301.813329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.813329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.813329 (E_RNA) where: Base-Base interactions energy: -195.000 where: short stacking energy: -95.731 Base-Backbone interact. energy: -0.461 local terms energy: -106.351752 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -17.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -151.604859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.604859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.604859 (E_RNA) where: Base-Base interactions energy: -55.231 where: short stacking energy: -54.643 Base-Backbone interact. energy: -0.973 local terms energy: -95.401249 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -4.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -142.323641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.323641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.323641 (E_RNA) where: Base-Base interactions energy: -57.016 where: short stacking energy: -45.110 Base-Backbone interact. energy: 3.061 local terms energy: -88.369219 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: 0.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -457.926952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.926952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.926952 (E_RNA) where: Base-Base interactions energy: -313.726 where: short stacking energy: -135.181 Base-Backbone interact. energy: 0.206 local terms energy: -144.406046 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -33.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -483.540008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.540008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.540008 (E_RNA) where: Base-Base interactions energy: -331.149 where: short stacking energy: -146.257 Base-Backbone interact. energy: 0.223 local terms energy: -152.613913 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -42.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -453.934933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.934933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.934933 (E_RNA) where: Base-Base interactions energy: -291.963 where: short stacking energy: -142.190 Base-Backbone interact. energy: -2.516 local terms energy: -159.456021 where: bonds (distance) C4'-P energy: -32.321 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -49.006 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: 4, replica: 10 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -449.675396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.675396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.675396 (E_RNA) where: Base-Base interactions energy: -303.947 where: short stacking energy: -125.886 Base-Backbone interact. energy: -0.144 local terms energy: -145.584180 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -36.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -355.425078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.425078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.425078 (E_RNA) where: Base-Base interactions energy: -210.881 where: short stacking energy: -101.295 Base-Backbone interact. energy: -0.311 local terms energy: -144.233089 where: bonds (distance) C4'-P energy: -31.613 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -29.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -345.772112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.772112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.772112 (E_RNA) where: Base-Base interactions energy: -231.697 where: short stacking energy: -100.905 Base-Backbone interact. energy: -0.683 local terms energy: -113.392828 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -22.757 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: 7, replica: 2 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -330.863559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.863559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.863559 (E_RNA) where: Base-Base interactions energy: -199.721 where: short stacking energy: -96.670 Base-Backbone interact. energy: -1.740 local terms energy: -129.402296 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -26.815 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: 5 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -302.566911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.566911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.566911 (E_RNA) where: Base-Base interactions energy: -182.026 where: short stacking energy: -89.175 Base-Backbone interact. energy: -0.077 local terms energy: -120.464290 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -24.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -152.394285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.394285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.394285 (E_RNA) where: Base-Base interactions energy: -55.801 where: short stacking energy: -54.448 Base-Backbone interact. energy: -0.515 local terms energy: -96.078603 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -17.330 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -1.710 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: 10, replica: 1 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -141.486276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.486276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.486276 (E_RNA) where: Base-Base interactions energy: -57.092 where: short stacking energy: -29.744 Base-Backbone interact. energy: 1.446 local terms energy: -85.840013 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -18.284 flat angles P-C4'-P energy: -15.259 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: 1, replica: 7 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -496.816367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.816367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.816367 (E_RNA) where: Base-Base interactions energy: -345.855 where: short stacking energy: -150.328 Base-Backbone interact. energy: -0.108 local terms energy: -150.853543 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -46.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -452.578860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.578860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.578860 (E_RNA) where: Base-Base interactions energy: -295.210 where: short stacking energy: -134.741 Base-Backbone interact. energy: -0.555 local terms energy: -156.814300 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -35.247 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -39.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -428.492079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.492079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.492079 (E_RNA) where: Base-Base interactions energy: -272.039 where: short stacking energy: -138.572 Base-Backbone interact. energy: 0.497 local terms energy: -156.950609 where: bonds (distance) C4'-P energy: -30.704 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -41.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -430.284919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.284919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.284919 (E_RNA) where: Base-Base interactions energy: -292.970 where: short stacking energy: -121.773 Base-Backbone interact. energy: -0.331 local terms energy: -136.983750 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -36.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -355.981582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.981582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.981582 (E_RNA) where: Base-Base interactions energy: -218.845 where: short stacking energy: -98.512 Base-Backbone interact. energy: -0.498 local terms energy: -136.638222 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -30.501 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: 3 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -338.074725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.074725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.074725 (E_RNA) where: Base-Base interactions energy: -209.964 where: short stacking energy: -100.855 Base-Backbone interact. energy: 2.006 local terms energy: -130.116490 where: bonds (distance) C4'-P energy: -29.669 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -23.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -314.859078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.859078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.859078 (E_RNA) where: Base-Base interactions energy: -194.744 where: short stacking energy: -86.996 Base-Backbone interact. energy: -0.671 local terms energy: -119.444261 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -20.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -287.894496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.894496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.894496 (E_RNA) where: Base-Base interactions energy: -182.070 where: short stacking energy: -90.774 Base-Backbone interact. energy: -0.601 local terms energy: -105.223607 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -16.794 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: 1 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -155.501153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.501153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.501153 (E_RNA) where: Base-Base interactions energy: -63.143 where: short stacking energy: -47.091 Base-Backbone interact. energy: -0.282 local terms energy: -92.076772 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -20.314 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -3.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -138.387727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.387727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.387727 (E_RNA) where: Base-Base interactions energy: -63.012 where: short stacking energy: -35.928 Base-Backbone interact. energy: 2.202 local terms energy: -77.577985 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -10.791 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: 2.914 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: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -486.036213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.036213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.036213 (E_RNA) where: Base-Base interactions energy: -325.793 where: short stacking energy: -145.809 Base-Backbone interact. energy: -0.097 local terms energy: -160.146884 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -43.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -448.424373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.424373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.424373 (E_RNA) where: Base-Base interactions energy: -300.202 where: short stacking energy: -130.953 Base-Backbone interact. energy: -0.563 local terms energy: -147.659462 where: bonds (distance) C4'-P energy: -30.965 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -33.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -433.366673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.366673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.366673 (E_RNA) where: Base-Base interactions energy: -285.181 where: short stacking energy: -152.936 Base-Backbone interact. energy: -0.086 local terms energy: -148.100343 where: bonds (distance) C4'-P energy: -30.347 bonds (distance) P-C4' energy: -17.049 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -372.384068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.384068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.384068 (E_RNA) where: Base-Base interactions energy: -229.117 where: short stacking energy: -111.784 Base-Backbone interact. energy: -0.435 local terms energy: -142.832634 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -37.965 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: 10 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -441.425382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.425382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.425382 (E_RNA) where: Base-Base interactions energy: -317.320 where: short stacking energy: -129.971 Base-Backbone interact. energy: 0.598 local terms energy: -124.703854 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -35.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -310.289615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.289615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.289615 (E_RNA) where: Base-Base interactions energy: -188.919 where: short stacking energy: -102.139 Base-Backbone interact. energy: -0.994 local terms energy: -120.377469 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -21.146 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: 169 Temperature: 1.200000 Total energy: -351.486139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.486139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.486139 (E_RNA) where: Base-Base interactions energy: -222.951 where: short stacking energy: -104.477 Base-Backbone interact. energy: -0.460 local terms energy: -128.074655 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -28.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -316.257816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.257816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.257816 (E_RNA) where: Base-Base interactions energy: -195.014 where: short stacking energy: -92.571 Base-Backbone interact. energy: -0.200 local terms energy: -121.043954 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -24.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -148.727227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.727227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.727227 (E_RNA) where: Base-Base interactions energy: -63.729 where: short stacking energy: -60.090 Base-Backbone interact. energy: -0.203 local terms energy: -84.794809 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -6.557 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: 10, replica: 6 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -134.430285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.430285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.430285 (E_RNA) where: Base-Base interactions energy: -52.430 where: short stacking energy: -37.798 Base-Backbone interact. energy: -0.867 local terms energy: -81.133202 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -19.743 flat angles P-C4'-P energy: -11.324 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: 1, replica: 7 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -487.810183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.810183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.810183 (E_RNA) where: Base-Base interactions energy: -326.712 where: short stacking energy: -151.351 Base-Backbone interact. energy: -0.076 local terms energy: -161.021448 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -447.502072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.502072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.502072 (E_RNA) where: Base-Base interactions energy: -296.335 where: short stacking energy: -139.603 Base-Backbone interact. energy: -0.572 local terms energy: -150.594709 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -38.989 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: 9 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -440.468114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.468114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.468114 (E_RNA) where: Base-Base interactions energy: -290.249 where: short stacking energy: -144.537 Base-Backbone interact. energy: -1.633 local terms energy: -148.585821 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -44.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -388.885108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.885108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.885108 (E_RNA) where: Base-Base interactions energy: -238.599 where: short stacking energy: -111.240 Base-Backbone interact. energy: -0.163 local terms energy: -150.122661 where: bonds (distance) C4'-P energy: -31.631 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -39.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -449.405048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.405048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.405048 (E_RNA) where: Base-Base interactions energy: -317.483 where: short stacking energy: -139.231 Base-Backbone interact. energy: 1.058 local terms energy: -132.980523 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -38.968 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: 2 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -341.202658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.202658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.202658 (E_RNA) where: Base-Base interactions energy: -213.873 where: short stacking energy: -101.640 Base-Backbone interact. energy: -1.354 local terms energy: -125.975487 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -313.406347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.406347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.406347 (E_RNA) where: Base-Base interactions energy: -197.510 where: short stacking energy: -87.908 Base-Backbone interact. energy: -1.023 local terms energy: -114.873980 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -20.186 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: 3 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -320.641151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.641151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.641151 (E_RNA) where: Base-Base interactions energy: -193.416 where: short stacking energy: -85.974 Base-Backbone interact. energy: -0.050 local terms energy: -127.174805 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -26.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -160.276122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.276122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.276122 (E_RNA) where: Base-Base interactions energy: -59.426 where: short stacking energy: -43.124 Base-Backbone interact. energy: -0.253 local terms energy: -100.596696 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -32.619 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -8.998 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: 6 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -123.212406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.212406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.212406 (E_RNA) where: Base-Base interactions energy: -40.502 where: short stacking energy: -40.665 Base-Backbone interact. energy: -2.024 local terms energy: -80.686104 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -16.525 flat angles P-C4'-P energy: -9.844 tors. eta vs tors. theta energy: 5.596 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: 7 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -498.792123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.792123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.792123 (E_RNA) where: Base-Base interactions energy: -345.751 where: short stacking energy: -153.614 Base-Backbone interact. energy: -0.461 local terms energy: -152.580053 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -34.271 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -41.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -450.183551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.183551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.183551 (E_RNA) where: Base-Base interactions energy: -302.276 where: short stacking energy: -150.159 Base-Backbone interact. energy: -0.083 local terms energy: -147.824635 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -47.844 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: 171 Temperature: 1.000000 Total energy: -446.635545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.635545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.635545 (E_RNA) where: Base-Base interactions energy: -294.524 where: short stacking energy: -134.551 Base-Backbone interact. energy: -0.349 local terms energy: -151.762902 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -38.048 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: 171 Temperature: 1.050000 Total energy: -436.326460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.326460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.326460 (E_RNA) where: Base-Base interactions energy: -287.959 where: short stacking energy: -126.297 Base-Backbone interact. energy: -0.051 local terms energy: -148.316249 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -35.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -355.756933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.756933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.756933 (E_RNA) where: Base-Base interactions energy: -227.892 where: short stacking energy: -115.894 Base-Backbone interact. energy: -0.035 local terms energy: -127.830386 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -33.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -321.868348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.868348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.868348 (E_RNA) where: Base-Base interactions energy: -195.622 where: short stacking energy: -86.116 Base-Backbone interact. energy: -0.362 local terms energy: -125.884200 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -20.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -333.850394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.850394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.850394 (E_RNA) where: Base-Base interactions energy: -202.541 where: short stacking energy: -99.140 Base-Backbone interact. energy: -0.045 local terms energy: -131.264608 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -32.725 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -27.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -328.893362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.893362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.893362 (E_RNA) where: Base-Base interactions energy: -207.043 where: short stacking energy: -104.858 Base-Backbone interact. energy: -0.138 local terms energy: -121.712425 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -30.447 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: 1 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -141.429964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.429964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.429964 (E_RNA) where: Base-Base interactions energy: -61.887 where: short stacking energy: -45.779 Base-Backbone interact. energy: -0.867 local terms energy: -78.675070 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -7.335 tors. eta vs tors. theta energy: 1.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -144.770522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.770522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.770522 (E_RNA) where: Base-Base interactions energy: -60.825 where: short stacking energy: -50.770 Base-Backbone interact. energy: 0.709 local terms energy: -84.654833 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -11.192 flat angles P-C4'-P energy: -10.746 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: 1, replica: 9 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -461.188898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.188898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.188898 (E_RNA) where: Base-Base interactions energy: -298.115 where: short stacking energy: -148.106 Base-Backbone interact. energy: -0.126 local terms energy: -162.948209 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -34.403 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -44.697 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: 7 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -483.112576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.112576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.112576 (E_RNA) where: Base-Base interactions energy: -328.265 where: short stacking energy: -151.638 Base-Backbone interact. energy: 0.038 local terms energy: -154.885249 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -45.634 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: 172 Temperature: 1.000000 Total energy: -442.046741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.046741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.046741 (E_RNA) where: Base-Base interactions energy: -301.665 where: short stacking energy: -128.890 Base-Backbone interact. energy: -0.390 local terms energy: -139.991543 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -35.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -430.565906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.565906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.565906 (E_RNA) where: Base-Base interactions energy: -275.717 where: short stacking energy: -129.999 Base-Backbone interact. energy: -0.127 local terms energy: -154.721944 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -39.438 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: 8 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -354.553447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.553447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.553447 (E_RNA) where: Base-Base interactions energy: -219.210 where: short stacking energy: -98.324 Base-Backbone interact. energy: -0.687 local terms energy: -134.655780 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -29.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -339.405282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.405282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.405282 (E_RNA) where: Base-Base interactions energy: -208.307 where: short stacking energy: -107.064 Base-Backbone interact. energy: -0.589 local terms energy: -130.509367 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -27.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -346.723547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.723547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.723547 (E_RNA) where: Base-Base interactions energy: -214.950 where: short stacking energy: -98.950 Base-Backbone interact. energy: -0.725 local terms energy: -131.048410 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -33.208 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -28.609 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: 2 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -328.648124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.648124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.648124 (E_RNA) where: Base-Base interactions energy: -208.217 where: short stacking energy: -91.641 Base-Backbone interact. energy: -0.524 local terms energy: -119.907789 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -21.242 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: 6 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -181.207879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.207879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.207879 (E_RNA) where: Base-Base interactions energy: -80.533 where: short stacking energy: -45.315 Base-Backbone interact. energy: -0.057 local terms energy: -100.618318 where: bonds (distance) C4'-P energy: -34.740 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -19.476 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -6.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -140.058067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.058067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.058067 (E_RNA) where: Base-Base interactions energy: -51.174 where: short stacking energy: -42.844 Base-Backbone interact. energy: -0.365 local terms energy: -88.518838 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -12.818 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: 1, replica: 9 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -466.063647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.063647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.063647 (E_RNA) where: Base-Base interactions energy: -303.801 where: short stacking energy: -152.918 Base-Backbone interact. energy: 0.749 local terms energy: -163.010823 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -46.052 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: 2, replica: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -480.639945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.639945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.639945 (E_RNA) where: Base-Base interactions energy: -323.599 where: short stacking energy: -151.546 Base-Backbone interact. energy: -0.358 local terms energy: -156.683154 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -31.764 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -43.872 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: 10 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -459.839065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.839065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.839065 (E_RNA) where: Base-Base interactions energy: -312.113 where: short stacking energy: -132.180 Base-Backbone interact. energy: -1.444 local terms energy: -146.281945 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -39.165 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: 8 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -379.060833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.060833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.060833 (E_RNA) where: Base-Base interactions energy: -243.364 where: short stacking energy: -124.478 Base-Backbone interact. energy: -0.036 local terms energy: -135.660979 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -33.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -411.390943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.390943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.390943 (E_RNA) where: Base-Base interactions energy: -269.458 where: short stacking energy: -121.530 Base-Backbone interact. energy: 0.010 local terms energy: -141.942846 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -33.489 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: 6, replica: 3 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -331.349399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.349399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.349399 (E_RNA) where: Base-Base interactions energy: -209.340 where: short stacking energy: -111.845 Base-Backbone interact. energy: -0.269 local terms energy: -121.740017 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -29.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -332.287748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.287748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.287748 (E_RNA) where: Base-Base interactions energy: -204.956 where: short stacking energy: -100.292 Base-Backbone interact. energy: -0.593 local terms energy: -126.739231 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -25.219 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: 2 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -309.044308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.044308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.044308 (E_RNA) where: Base-Base interactions energy: -203.686 where: short stacking energy: -98.956 Base-Backbone interact. energy: 0.159 local terms energy: -105.517509 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -23.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -161.574963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.574963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.574963 (E_RNA) where: Base-Base interactions energy: -59.985 where: short stacking energy: -59.729 Base-Backbone interact. energy: -0.268 local terms energy: -101.321538 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -17.916 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: 10, replica: 1 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -131.565057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.565057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.565057 (E_RNA) where: Base-Base interactions energy: -51.015 where: short stacking energy: -47.642 Base-Backbone interact. energy: -0.774 local terms energy: -79.776442 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -11.649 flat angles P-C4'-P energy: -17.743 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: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -491.900067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.900067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.900067 (E_RNA) where: Base-Base interactions energy: -336.053 where: short stacking energy: -153.703 Base-Backbone interact. energy: 0.356 local terms energy: -156.202317 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -43.918 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: 9 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -460.947371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.947371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.947371 (E_RNA) where: Base-Base interactions energy: -304.943 where: short stacking energy: -154.539 Base-Backbone interact. energy: -0.010 local terms energy: -155.993472 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -32.461 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -458.974071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.974071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.974071 (E_RNA) where: Base-Base interactions energy: -316.747 where: short stacking energy: -134.013 Base-Backbone interact. energy: -0.201 local terms energy: -142.026093 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -38.344 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: 8 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -391.870870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.870870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.870870 (E_RNA) where: Base-Base interactions energy: -248.274 where: short stacking energy: -134.440 Base-Backbone interact. energy: -0.413 local terms energy: -143.182894 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -38.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -413.321274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.321274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.321274 (E_RNA) where: Base-Base interactions energy: -279.500 where: short stacking energy: -115.163 Base-Backbone interact. energy: -0.722 local terms energy: -133.099112 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -29.000 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: 3 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -374.290771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.290771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.290771 (E_RNA) where: Base-Base interactions energy: -248.026 where: short stacking energy: -108.558 Base-Backbone interact. energy: -0.203 local terms energy: -126.061613 where: bonds (distance) C4'-P energy: -29.532 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -29.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -328.477482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.477482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.477482 (E_RNA) where: Base-Base interactions energy: -207.432 where: short stacking energy: -107.650 Base-Backbone interact. energy: -0.316 local terms energy: -120.729029 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -23.950 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -27.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -306.274744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.274744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.274744 (E_RNA) where: Base-Base interactions energy: -189.196 where: short stacking energy: -84.570 Base-Backbone interact. energy: -0.024 local terms energy: -117.054897 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -24.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -151.348711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.348711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.348711 (E_RNA) where: Base-Base interactions energy: -58.928 where: short stacking energy: -45.663 Base-Backbone interact. energy: 0.937 local terms energy: -93.357546 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -2.227 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: 6 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -141.119995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.119995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.119995 (E_RNA) where: Base-Base interactions energy: -43.212 where: short stacking energy: -42.206 Base-Backbone interact. energy: -0.382 local terms energy: -97.525773 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -18.684 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -10.047 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: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -494.742046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.742046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.742046 (E_RNA) where: Base-Base interactions energy: -330.357 where: short stacking energy: -144.131 Base-Backbone interact. energy: -0.185 local terms energy: -164.200199 where: bonds (distance) C4'-P energy: -31.084 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -45.782 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: 9 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -477.411461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.411461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.411461 (E_RNA) where: Base-Base interactions energy: -311.998 where: short stacking energy: -156.949 Base-Backbone interact. energy: -0.572 local terms energy: -164.841601 where: bonds (distance) C4'-P energy: -33.309 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -38.620 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -46.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -469.949295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.949295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.949295 (E_RNA) where: Base-Base interactions energy: -316.487 where: short stacking energy: -145.963 Base-Backbone interact. energy: -0.550 local terms energy: -152.912497 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -41.794 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: 4 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -427.073438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.073438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.073438 (E_RNA) where: Base-Base interactions energy: -286.946 where: short stacking energy: -135.970 Base-Backbone interact. energy: -0.427 local terms energy: -139.700970 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -35.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -364.779531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.779531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.779531 (E_RNA) where: Base-Base interactions energy: -230.240 where: short stacking energy: -124.339 Base-Backbone interact. energy: 1.406 local terms energy: -135.946174 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -38.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -385.945766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.945766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.945766 (E_RNA) where: Base-Base interactions energy: -256.222 where: short stacking energy: -118.607 Base-Backbone interact. energy: 0.333 local terms energy: -130.056092 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -32.209 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: 2 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -317.655638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.655638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.655638 (E_RNA) where: Base-Base interactions energy: -199.282 where: short stacking energy: -87.493 Base-Backbone interact. energy: -0.395 local terms energy: -117.978686 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -23.408 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -27.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -318.407597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.407597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.407597 (E_RNA) where: Base-Base interactions energy: -199.062 where: short stacking energy: -103.262 Base-Backbone interact. energy: -0.359 local terms energy: -118.987151 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -21.473 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: 175 Temperature: 1.300000 Total energy: -142.198787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.198787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.198787 (E_RNA) where: Base-Base interactions energy: -59.773 where: short stacking energy: -52.037 Base-Backbone interact. energy: 1.273 local terms energy: -83.699443 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -20.840 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: 2.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -138.555961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.555961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.555961 (E_RNA) where: Base-Base interactions energy: -55.564 where: short stacking energy: -55.004 Base-Backbone interact. energy: 0.398 local terms energy: -83.390036 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -10.625 tors. eta vs tors. theta energy: 0.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -493.699586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.699586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.699586 (E_RNA) where: Base-Base interactions energy: -330.741 where: short stacking energy: -153.894 Base-Backbone interact. energy: -0.305 local terms energy: -162.654102 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -34.406 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -44.768 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: 9 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -463.699720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.699720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.699720 (E_RNA) where: Base-Base interactions energy: -309.157 where: short stacking energy: -147.369 Base-Backbone interact. energy: -0.141 local terms energy: -154.401591 where: bonds (distance) C4'-P energy: -30.190 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -43.811 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: 10 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -462.501535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.501535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.501535 (E_RNA) where: Base-Base interactions energy: -312.045 where: short stacking energy: -135.495 Base-Backbone interact. energy: -0.231 local terms energy: -150.225314 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -46.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -421.613978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.613978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.613978 (E_RNA) where: Base-Base interactions energy: -269.396 where: short stacking energy: -125.322 Base-Backbone interact. energy: -0.812 local terms energy: -151.405739 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -36.153 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: 5, replica: 3 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -363.946532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.946532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.946532 (E_RNA) where: Base-Base interactions energy: -229.270 where: short stacking energy: -103.978 Base-Backbone interact. energy: -0.379 local terms energy: -134.297241 where: bonds (distance) C4'-P energy: -32.333 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -31.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -341.759295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.759295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.759295 (E_RNA) where: Base-Base interactions energy: -209.823 where: short stacking energy: -95.838 Base-Backbone interact. energy: -0.480 local terms energy: -131.456736 where: bonds (distance) C4'-P energy: -32.556 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -27.756 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: 2 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -347.019702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.019702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.019702 (E_RNA) where: Base-Base interactions energy: -227.459 where: short stacking energy: -101.450 Base-Backbone interact. energy: -0.582 local terms energy: -118.978692 where: bonds (distance) C4'-P energy: -30.864 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -23.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -298.153405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.153405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.153405 (E_RNA) where: Base-Base interactions energy: -186.520 where: short stacking energy: -87.898 Base-Backbone interact. energy: -0.126 local terms energy: -111.507639 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -16.222 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: 6 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -138.789074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.789074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.789074 (E_RNA) where: Base-Base interactions energy: -53.238 where: short stacking energy: -51.112 Base-Backbone interact. energy: -0.420 local terms energy: -85.130599 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -16.691 flat angles P-C4'-P energy: -9.510 tors. eta vs tors. theta energy: -3.608 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: 10, replica: 1 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -141.853671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.853671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.853671 (E_RNA) where: Base-Base interactions energy: -49.881 where: short stacking energy: -31.408 Base-Backbone interact. energy: -0.498 local terms energy: -91.473766 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -21.143 flat angles P-C4'-P energy: -21.431 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: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -498.021556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.021556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.021556 (E_RNA) where: Base-Base interactions energy: -333.834 where: short stacking energy: -151.294 Base-Backbone interact. energy: -0.688 local terms energy: -163.499559 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -32.829 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -46.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -469.594663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.594663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.594663 (E_RNA) where: Base-Base interactions energy: -328.585 where: short stacking energy: -137.269 Base-Backbone interact. energy: -0.274 local terms energy: -140.736053 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -32.720 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -35.315 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: 3, replica: 9 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -447.284373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.284373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.284373 (E_RNA) where: Base-Base interactions energy: -290.660 where: short stacking energy: -144.640 Base-Backbone interact. energy: -0.163 local terms energy: -156.460625 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -44.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -426.760587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.760587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.760587 (E_RNA) where: Base-Base interactions energy: -287.796 where: short stacking energy: -123.747 Base-Backbone interact. energy: 0.931 local terms energy: -139.895532 where: bonds (distance) C4'-P energy: -31.117 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -31.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -359.025666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.025666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.025666 (E_RNA) where: Base-Base interactions energy: -223.523 where: short stacking energy: -104.078 Base-Backbone interact. energy: -0.127 local terms energy: -135.375823 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -25.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -352.120226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.120226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.120226 (E_RNA) where: Base-Base interactions energy: -227.214 where: short stacking energy: -109.344 Base-Backbone interact. energy: -0.195 local terms energy: -124.711885 where: bonds (distance) C4'-P energy: -29.768 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -33.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -305.012313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.012313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.012313 (E_RNA) where: Base-Base interactions energy: -180.241 where: short stacking energy: -80.385 Base-Backbone interact. energy: 0.419 local terms energy: -125.191157 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -20.049 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: 8, replica: 5 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -291.511179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.511179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.511179 (E_RNA) where: Base-Base interactions energy: -175.195 where: short stacking energy: -91.937 Base-Backbone interact. energy: -0.595 local terms energy: -115.720997 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -22.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -147.815996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.815996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.815996 (E_RNA) where: Base-Base interactions energy: -67.404 where: short stacking energy: -54.497 Base-Backbone interact. energy: 2.880 local terms energy: -83.292325 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -34.493 flat angles C4'-P-C4' energy: -17.878 flat angles P-C4'-P energy: -9.714 tors. eta vs tors. theta energy: -6.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -124.315944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.315944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.315944 (E_RNA) where: Base-Base interactions energy: -38.786 where: short stacking energy: -37.717 Base-Backbone interact. energy: -1.172 local terms energy: -84.358754 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -21.639 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: 4.850 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: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -496.030641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.030641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.030641 (E_RNA) where: Base-Base interactions energy: -329.577 where: short stacking energy: -150.303 Base-Backbone interact. energy: -0.379 local terms energy: -166.074852 where: bonds (distance) C4'-P energy: -31.706 bonds (distance) P-C4' energy: -35.256 flat angles C4'-P-C4' energy: -36.576 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -45.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -464.872573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.872573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.872573 (E_RNA) where: Base-Base interactions energy: -317.469 where: short stacking energy: -142.473 Base-Backbone interact. energy: -0.378 local terms energy: -147.025999 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -38.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -449.861042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.861042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.861042 (E_RNA) where: Base-Base interactions energy: -298.083 where: short stacking energy: -134.737 Base-Backbone interact. energy: -0.462 local terms energy: -151.316280 where: bonds (distance) C4'-P energy: -30.430 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -36.645 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -38.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -435.596603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.596603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.596603 (E_RNA) where: Base-Base interactions energy: -291.590 where: short stacking energy: -141.990 Base-Backbone interact. energy: -0.307 local terms energy: -143.698967 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -45.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -351.824961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.824961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.824961 (E_RNA) where: Base-Base interactions energy: -224.123 where: short stacking energy: -96.934 Base-Backbone interact. energy: -0.364 local terms energy: -127.337953 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -22.092 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: 8 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -360.115265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.115265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.115265 (E_RNA) where: Base-Base interactions energy: -229.415 where: short stacking energy: -104.442 Base-Backbone interact. energy: -0.143 local terms energy: -130.556963 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -30.543 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: 5 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -315.636136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.636136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.636136 (E_RNA) where: Base-Base interactions energy: -198.490 where: short stacking energy: -99.271 Base-Backbone interact. energy: 1.146 local terms energy: -118.291507 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -25.388 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: 2 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -300.871413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.871413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.871413 (E_RNA) where: Base-Base interactions energy: -183.023 where: short stacking energy: -92.276 Base-Backbone interact. energy: -0.436 local terms energy: -117.411908 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -23.432 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: 178 Temperature: 1.300000 Total energy: -140.310810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.310810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.310810 (E_RNA) where: Base-Base interactions energy: -50.425 where: short stacking energy: -43.477 Base-Backbone interact. energy: 1.271 local terms energy: -91.157262 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -30.929 flat angles C4'-P-C4' energy: -19.923 flat angles P-C4'-P energy: -15.239 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: 6 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -134.349603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.349603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.349603 (E_RNA) where: Base-Base interactions energy: -50.377 where: short stacking energy: -38.678 Base-Backbone interact. energy: -0.605 local terms energy: -83.367781 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -33.654 flat angles C4'-P-C4' energy: -20.736 flat angles P-C4'-P energy: -9.769 tors. eta vs tors. theta energy: 5.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -484.490743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.490743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.490743 (E_RNA) where: Base-Base interactions energy: -337.102 where: short stacking energy: -147.240 Base-Backbone interact. energy: -0.288 local terms energy: -147.101241 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -41.759 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: 2, replica: 10 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -465.615496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.615496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.615496 (E_RNA) where: Base-Base interactions energy: -312.981 where: short stacking energy: -129.834 Base-Backbone interact. energy: -0.342 local terms energy: -152.292786 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -39.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -429.770883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.770883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.770883 (E_RNA) where: Base-Base interactions energy: -283.583 where: short stacking energy: -120.616 Base-Backbone interact. energy: -0.704 local terms energy: -145.484389 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -34.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -430.311679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.311679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.311679 (E_RNA) where: Base-Base interactions energy: -285.559 where: short stacking energy: -132.561 Base-Backbone interact. energy: -0.425 local terms energy: -144.327452 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -39.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -373.842869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.842869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.842869 (E_RNA) where: Base-Base interactions energy: -233.926 where: short stacking energy: -118.099 Base-Backbone interact. energy: -0.226 local terms energy: -139.690852 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -38.129 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: 8 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -343.760887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.760887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.760887 (E_RNA) where: Base-Base interactions energy: -217.668 where: short stacking energy: -94.382 Base-Backbone interact. energy: -0.964 local terms energy: -125.128987 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -23.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -306.799432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.799432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.799432 (E_RNA) where: Base-Base interactions energy: -191.014 where: short stacking energy: -87.860 Base-Backbone interact. energy: -0.763 local terms energy: -115.022276 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -17.532 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -23.264 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: 8, replica: 2 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -305.196874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.196874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.196874 (E_RNA) where: Base-Base interactions energy: -178.090 where: short stacking energy: -84.464 Base-Backbone interact. energy: -0.120 local terms energy: -126.986947 where: bonds (distance) C4'-P energy: -29.859 bonds (distance) P-C4' energy: -31.212 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -22.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -138.964639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.964639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.964639 (E_RNA) where: Base-Base interactions energy: -63.679 where: short stacking energy: -40.964 Base-Backbone interact. energy: -1.115 local terms energy: -74.170475 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -17.716 flat angles P-C4'-P energy: -7.929 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: 10, replica: 6 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -130.097670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.097670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.097670 (E_RNA) where: Base-Base interactions energy: -46.776 where: short stacking energy: -43.672 Base-Backbone interact. energy: -0.655 local terms energy: -82.666275 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -21.259 flat angles P-C4'-P energy: -12.886 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: 1, replica: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -486.084038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.084038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.084038 (E_RNA) where: Base-Base interactions energy: -329.912 where: short stacking energy: -138.822 Base-Backbone interact. energy: -0.289 local terms energy: -155.882261 where: bonds (distance) C4'-P energy: -31.469 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -43.301 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: 180 Temperature: 0.950000 Total energy: -475.811919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.811919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.811919 (E_RNA) where: Base-Base interactions energy: -326.581 where: short stacking energy: -133.478 Base-Backbone interact. energy: -0.697 local terms energy: -148.534326 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -41.563 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: 4 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -444.669752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.669752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.669752 (E_RNA) where: Base-Base interactions energy: -292.449 where: short stacking energy: -112.218 Base-Backbone interact. energy: -1.410 local terms energy: -150.810351 where: bonds (distance) C4'-P energy: -33.802 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -30.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -426.402008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.402008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.402008 (E_RNA) where: Base-Base interactions energy: -278.179 where: short stacking energy: -140.767 Base-Backbone interact. energy: 0.924 local terms energy: -149.147364 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -37.729 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: 3 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -411.260303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.260303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.260303 (E_RNA) where: Base-Base interactions energy: -266.839 where: short stacking energy: -108.295 Base-Backbone interact. energy: -0.381 local terms energy: -144.039638 where: bonds (distance) C4'-P energy: -30.877 bonds (distance) P-C4' energy: -32.460 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -30.532 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: 8 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -357.232429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.232429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.232429 (E_RNA) where: Base-Base interactions energy: -235.352 where: short stacking energy: -99.123 Base-Backbone interact. energy: 0.352 local terms energy: -122.231811 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -24.378 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -26.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -307.284427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.284427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.284427 (E_RNA) where: Base-Base interactions energy: -195.385 where: short stacking energy: -94.484 Base-Backbone interact. energy: -0.124 local terms energy: -111.775022 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -26.651 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: 8, replica: 2 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -289.825244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.825244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.825244 (E_RNA) where: Base-Base interactions energy: -175.994 where: short stacking energy: -84.414 Base-Backbone interact. energy: 0.327 local terms energy: -114.158653 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -19.089 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: 9, replica: 1 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -142.272448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.272448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.272448 (E_RNA) where: Base-Base interactions energy: -52.590 where: short stacking energy: -33.380 Base-Backbone interact. energy: -0.488 local terms energy: -89.194679 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: 5.598 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: 180 Temperature: 1.350000 Total energy: -141.763359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.763359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.763359 (E_RNA) where: Base-Base interactions energy: -60.589 where: short stacking energy: -59.654 Base-Backbone interact. energy: -1.137 local terms energy: -80.038094 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -17.392 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -6.013 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: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -489.043399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.043399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.043399 (E_RNA) where: Base-Base interactions energy: -321.890 where: short stacking energy: -140.095 Base-Backbone interact. energy: 0.093 local terms energy: -167.245945 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -36.637 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -44.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -455.720507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.720507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.720507 (E_RNA) where: Base-Base interactions energy: -314.938 where: short stacking energy: -135.060 Base-Backbone interact. energy: 0.923 local terms energy: -141.705000 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -33.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -438.627274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.627274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.627274 (E_RNA) where: Base-Base interactions energy: -290.583 where: short stacking energy: -114.450 Base-Backbone interact. energy: -0.242 local terms energy: -147.802592 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -33.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -436.257795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.257795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.257795 (E_RNA) where: Base-Base interactions energy: -286.254 where: short stacking energy: -150.397 Base-Backbone interact. energy: 0.533 local terms energy: -150.536641 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -45.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -426.459073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.459073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.459073 (E_RNA) where: Base-Base interactions energy: -277.868 where: short stacking energy: -128.502 Base-Backbone interact. energy: -0.269 local terms energy: -148.322485 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -39.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -333.936781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.936781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.936781 (E_RNA) where: Base-Base interactions energy: -211.468 where: short stacking energy: -109.746 Base-Backbone interact. energy: -0.303 local terms energy: -122.165558 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -26.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -317.460394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.460394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.460394 (E_RNA) where: Base-Base interactions energy: -195.174 where: short stacking energy: -88.249 Base-Backbone interact. energy: -0.304 local terms energy: -121.982596 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -28.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -337.165759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.165759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.165759 (E_RNA) where: Base-Base interactions energy: -214.940 where: short stacking energy: -104.863 Base-Backbone interact. energy: -0.234 local terms energy: -121.992372 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -27.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -145.552899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.552899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.552899 (E_RNA) where: Base-Base interactions energy: -51.877 where: short stacking energy: -43.314 Base-Backbone interact. energy: -0.147 local terms energy: -93.528399 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: 0.036 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: 10, replica: 6 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -133.169246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.169246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.169246 (E_RNA) where: Base-Base interactions energy: -47.875 where: short stacking energy: -41.668 Base-Backbone interact. energy: -0.272 local terms energy: -85.022540 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -15.409 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: 2.300 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: 1, replica: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -487.888310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.888310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.888310 (E_RNA) where: Base-Base interactions energy: -334.083 where: short stacking energy: -140.591 Base-Backbone interact. energy: -0.256 local terms energy: -153.549177 where: bonds (distance) C4'-P energy: -31.746 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -43.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -462.147112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.147112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.147112 (E_RNA) where: Base-Base interactions energy: -315.727 where: short stacking energy: -137.891 Base-Backbone interact. energy: 0.778 local terms energy: -147.198632 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -45.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -446.100219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.100219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.100219 (E_RNA) where: Base-Base interactions energy: -294.656 where: short stacking energy: -141.282 Base-Backbone interact. energy: -0.747 local terms energy: -150.697419 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -42.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -441.898795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.898795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.898795 (E_RNA) where: Base-Base interactions energy: -294.953 where: short stacking energy: -125.164 Base-Backbone interact. energy: -0.491 local terms energy: -146.454211 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -36.461 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: 5, replica: 3 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -427.566773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.566773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.566773 (E_RNA) where: Base-Base interactions energy: -279.789 where: short stacking energy: -108.317 Base-Backbone interact. energy: -0.001 local terms energy: -147.776712 where: bonds (distance) C4'-P energy: -30.190 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -30.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -358.554321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.554321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.554321 (E_RNA) where: Base-Base interactions energy: -228.315 where: short stacking energy: -117.026 Base-Backbone interact. energy: -0.050 local terms energy: -130.189869 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -34.042 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: 2 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -364.093989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.093989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.093989 (E_RNA) where: Base-Base interactions energy: -237.706 where: short stacking energy: -107.633 Base-Backbone interact. energy: -1.223 local terms energy: -125.165224 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -27.139 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: 8, replica: 8 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -332.613153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.613153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.613153 (E_RNA) where: Base-Base interactions energy: -213.207 where: short stacking energy: -107.003 Base-Backbone interact. energy: -0.329 local terms energy: -119.076469 where: bonds (distance) C4'-P energy: -16.290 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -28.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -150.330205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.330205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.330205 (E_RNA) where: Base-Base interactions energy: -64.927 where: short stacking energy: -32.844 Base-Backbone interact. energy: -0.173 local terms energy: -85.229677 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: 1.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -129.520524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.520524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.520524 (E_RNA) where: Base-Base interactions energy: -48.458 where: short stacking energy: -28.688 Base-Backbone interact. energy: -0.608 local terms energy: -80.454651 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -10.354 flat angles P-C4'-P energy: -17.718 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: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -485.148516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.148516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.148516 (E_RNA) where: Base-Base interactions energy: -324.081 where: short stacking energy: -150.105 Base-Backbone interact. energy: -0.529 local terms energy: -160.538086 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -33.644 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -49.087 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: 2, replica: 9 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -470.641480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.641480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.641480 (E_RNA) where: Base-Base interactions energy: -313.830 where: short stacking energy: -156.328 Base-Backbone interact. energy: -0.002 local terms energy: -156.809840 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -51.785 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: 10 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -465.806282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.806282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.806282 (E_RNA) where: Base-Base interactions energy: -319.884 where: short stacking energy: -135.128 Base-Backbone interact. energy: -0.172 local terms energy: -145.749852 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -42.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -430.629258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.629258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.629258 (E_RNA) where: Base-Base interactions energy: -299.534 where: short stacking energy: -126.831 Base-Backbone interact. energy: 1.661 local terms energy: -132.756339 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -20.501 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -34.169 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: 4 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -420.590933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.590933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.590933 (E_RNA) where: Base-Base interactions energy: -282.192 where: short stacking energy: -117.738 Base-Backbone interact. energy: -0.679 local terms energy: -137.720403 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -31.322 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: 6, replica: 5 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -343.543961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.543961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.543961 (E_RNA) where: Base-Base interactions energy: -226.859 where: short stacking energy: -107.801 Base-Backbone interact. energy: -0.227 local terms energy: -116.458048 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -21.210 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -38.176 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: 2 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -341.687923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.687923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.687923 (E_RNA) where: Base-Base interactions energy: -213.026 where: short stacking energy: -109.260 Base-Backbone interact. energy: 0.530 local terms energy: -129.192291 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -30.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -310.004366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.004366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.004366 (E_RNA) where: Base-Base interactions energy: -208.073 where: short stacking energy: -90.255 Base-Backbone interact. energy: -0.560 local terms energy: -101.371506 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -7.401 tors. eta vs tors. theta energy: -24.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -148.428252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.428252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.428252 (E_RNA) where: Base-Base interactions energy: -55.490 where: short stacking energy: -46.375 Base-Backbone interact. energy: -0.471 local terms energy: -92.467115 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -18.885 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -3.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -143.235712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.235712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.235712 (E_RNA) where: Base-Base interactions energy: -50.987 where: short stacking energy: -43.491 Base-Backbone interact. energy: -0.273 local terms energy: -91.975211 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -9.764 tors. eta vs tors. theta energy: -0.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -484.586917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.586917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.586917 (E_RNA) where: Base-Base interactions energy: -317.566 where: short stacking energy: -158.214 Base-Backbone interact. energy: -0.682 local terms energy: -166.338308 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -32.505 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -473.493305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.493305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.493305 (E_RNA) where: Base-Base interactions energy: -314.975 where: short stacking energy: -143.378 Base-Backbone interact. energy: -1.401 local terms energy: -157.117217 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -43.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -437.572308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.572308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.572308 (E_RNA) where: Base-Base interactions energy: -297.625 where: short stacking energy: -130.323 Base-Backbone interact. energy: -0.089 local terms energy: -139.858370 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -35.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -431.023921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.023921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.023921 (E_RNA) where: Base-Base interactions energy: -293.276 where: short stacking energy: -122.073 Base-Backbone interact. energy: -1.480 local terms energy: -136.268163 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -32.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -353.177361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.177361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.177361 (E_RNA) where: Base-Base interactions energy: -231.361 where: short stacking energy: -118.255 Base-Backbone interact. energy: 0.147 local terms energy: -121.963237 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -15.177 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -29.662 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: 6, replica: 4 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -422.253060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.253060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.253060 (E_RNA) where: Base-Base interactions energy: -284.248 where: short stacking energy: -121.994 Base-Backbone interact. energy: -0.384 local terms energy: -137.621418 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -35.736 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: 2 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -318.087672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.087672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.087672 (E_RNA) where: Base-Base interactions energy: -202.148 where: short stacking energy: -90.510 Base-Backbone interact. energy: -0.579 local terms energy: -115.360994 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -22.807 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: 8, replica: 8 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -299.637820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.637820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.637820 (E_RNA) where: Base-Base interactions energy: -191.554 where: short stacking energy: -92.874 Base-Backbone interact. energy: -0.938 local terms energy: -107.145547 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -23.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -156.814806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.814806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.814806 (E_RNA) where: Base-Base interactions energy: -72.487 where: short stacking energy: -47.485 Base-Backbone interact. energy: 0.352 local terms energy: -84.679506 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -12.006 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: 10, replica: 6 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -130.278260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.278260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.278260 (E_RNA) where: Base-Base interactions energy: -47.100 where: short stacking energy: -36.918 Base-Backbone interact. energy: -0.385 local terms energy: -82.793400 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -20.561 flat angles P-C4'-P energy: -11.603 tors. eta vs tors. theta energy: -2.767 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: 9 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -472.549160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.549160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.549160 (E_RNA) where: Base-Base interactions energy: -307.610 where: short stacking energy: -162.362 Base-Backbone interact. energy: -0.002 local terms energy: -164.937316 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -34.099 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -51.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -482.252526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.252526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.252526 (E_RNA) where: Base-Base interactions energy: -328.081 where: short stacking energy: -146.917 Base-Backbone interact. energy: 0.070 local terms energy: -154.242159 where: bonds (distance) C4'-P energy: -31.928 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -42.313 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: 3 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -448.336966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.336966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.336966 (E_RNA) where: Base-Base interactions energy: -303.241 where: short stacking energy: -129.017 Base-Backbone interact. energy: -0.101 local terms energy: -144.995018 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -32.278 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -38.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -431.655832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.655832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.655832 (E_RNA) where: Base-Base interactions energy: -288.643 where: short stacking energy: -125.660 Base-Backbone interact. energy: -0.812 local terms energy: -142.200650 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -33.070 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -39.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -356.637865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.637865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.637865 (E_RNA) where: Base-Base interactions energy: -218.733 where: short stacking energy: -97.928 Base-Backbone interact. energy: -0.192 local terms energy: -137.713163 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -35.190 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: 4 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -413.376037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.376037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.376037 (E_RNA) where: Base-Base interactions energy: -264.964 where: short stacking energy: -120.545 Base-Backbone interact. energy: -0.254 local terms energy: -148.157218 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -33.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -327.465360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.465360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.465360 (E_RNA) where: Base-Base interactions energy: -198.589 where: short stacking energy: -100.398 Base-Backbone interact. energy: -0.621 local terms energy: -128.255355 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -30.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -264.392087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.392087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.392087 (E_RNA) where: Base-Base interactions energy: -163.886 where: short stacking energy: -81.956 Base-Backbone interact. energy: -0.473 local terms energy: -100.032681 where: bonds (distance) C4'-P energy: -31.105 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -14.950 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -10.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -154.895158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.895158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.895158 (E_RNA) where: Base-Base interactions energy: -61.774 where: short stacking energy: -50.515 Base-Backbone interact. energy: -0.588 local terms energy: -92.532466 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: -2.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -136.505435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.505435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.505435 (E_RNA) where: Base-Base interactions energy: -49.463 where: short stacking energy: -35.716 Base-Backbone interact. energy: 0.356 local terms energy: -87.399060 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -0.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -477.994386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.994386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.994386 (E_RNA) where: Base-Base interactions energy: -306.585 where: short stacking energy: -157.503 Base-Backbone interact. energy: -0.003 local terms energy: -171.406872 where: bonds (distance) C4'-P energy: -31.896 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -484.095480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.095480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.095480 (E_RNA) where: Base-Base interactions energy: -329.905 where: short stacking energy: -146.852 Base-Backbone interact. energy: -1.870 local terms energy: -152.320485 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -33.669 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -44.181 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: 3, replica: 10 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -453.078526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.078526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.078526 (E_RNA) where: Base-Base interactions energy: -306.437 where: short stacking energy: -128.622 Base-Backbone interact. energy: 0.524 local terms energy: -147.165902 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -39.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -439.714446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.714446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.714446 (E_RNA) where: Base-Base interactions energy: -295.938 where: short stacking energy: -121.545 Base-Backbone interact. energy: -1.026 local terms energy: -142.750529 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -31.974 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: 5, replica: 4 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -404.471215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.471215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.471215 (E_RNA) where: Base-Base interactions energy: -259.192 where: short stacking energy: -111.074 Base-Backbone interact. energy: -1.155 local terms energy: -144.123713 where: bonds (distance) C4'-P energy: -33.051 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -30.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -344.236264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.236264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.236264 (E_RNA) where: Base-Base interactions energy: -221.854 where: short stacking energy: -109.139 Base-Backbone interact. energy: -0.094 local terms energy: -122.288130 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -29.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -343.776972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.776972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.776972 (E_RNA) where: Base-Base interactions energy: -221.302 where: short stacking energy: -103.452 Base-Backbone interact. energy: -0.293 local terms energy: -122.181878 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -26.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -254.752091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.752091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.752091 (E_RNA) where: Base-Base interactions energy: -149.405 where: short stacking energy: -67.119 Base-Backbone interact. energy: 2.407 local terms energy: -107.754251 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -9.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -151.370295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.370295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.370295 (E_RNA) where: Base-Base interactions energy: -68.298 where: short stacking energy: -54.043 Base-Backbone interact. energy: -0.296 local terms energy: -82.776011 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -17.286 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: 10, replica: 1 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -140.124100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.124100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.124100 (E_RNA) where: Base-Base interactions energy: -45.435 where: short stacking energy: -45.337 Base-Backbone interact. energy: -0.530 local terms energy: -94.159167 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -18.082 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -4.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -465.204199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.204199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.204199 (E_RNA) where: Base-Base interactions energy: -297.259 where: short stacking energy: -147.137 Base-Backbone interact. energy: -0.242 local terms energy: -167.703355 where: bonds (distance) C4'-P energy: -30.798 bonds (distance) P-C4' energy: -34.238 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -44.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -487.173783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.173783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.173783 (E_RNA) where: Base-Base interactions energy: -326.279 where: short stacking energy: -152.643 Base-Backbone interact. energy: 0.501 local terms energy: -161.395601 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -38.276 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -47.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -463.087630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.087630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.087630 (E_RNA) where: Base-Base interactions energy: -319.992 where: short stacking energy: -134.689 Base-Backbone interact. energy: 0.478 local terms energy: -143.573561 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -34.773 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: 3 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -437.756228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.756228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.756228 (E_RNA) where: Base-Base interactions energy: -296.395 where: short stacking energy: -135.953 Base-Backbone interact. energy: -1.247 local terms energy: -140.114428 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -34.027 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: 4 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -396.936331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.936331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.936331 (E_RNA) where: Base-Base interactions energy: -256.535 where: short stacking energy: -108.292 Base-Backbone interact. energy: -1.465 local terms energy: -138.936441 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -26.707 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: 187 Temperature: 1.150000 Total energy: -342.072671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.072671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.072671 (E_RNA) where: Base-Base interactions energy: -211.367 where: short stacking energy: -109.407 Base-Backbone interact. energy: -0.154 local terms energy: -130.550985 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -30.515 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: 5 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -313.361390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.361390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.361390 (E_RNA) where: Base-Base interactions energy: -202.154 where: short stacking energy: -82.326 Base-Backbone interact. energy: -0.956 local terms energy: -110.251254 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -19.775 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -16.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -287.996191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.996191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.996191 (E_RNA) where: Base-Base interactions energy: -170.337 where: short stacking energy: -101.029 Base-Backbone interact. energy: -0.204 local terms energy: -117.455714 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -23.491 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: 6 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -141.787299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.787299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.787299 (E_RNA) where: Base-Base interactions energy: -65.328 where: short stacking energy: -64.094 Base-Backbone interact. energy: -0.121 local terms energy: -76.338567 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -21.775 flat angles P-C4'-P energy: 2.858 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: 10, replica: 1 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -134.747928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.747928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.747928 (E_RNA) where: Base-Base interactions energy: -39.635 where: short stacking energy: -37.130 Base-Backbone interact. energy: -0.338 local terms energy: -94.775154 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: 4.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -488.806502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.806502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.806502 (E_RNA) where: Base-Base interactions energy: -325.578 where: short stacking energy: -140.532 Base-Backbone interact. energy: -0.198 local terms energy: -163.029705 where: bonds (distance) C4'-P energy: -31.564 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -43.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -464.655126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.655126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.655126 (E_RNA) where: Base-Base interactions energy: -302.658 where: short stacking energy: -161.794 Base-Backbone interact. energy: -0.046 local terms energy: -161.951393 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -48.559 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: 3, replica: 10 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -455.371614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.371614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.371614 (E_RNA) where: Base-Base interactions energy: -308.439 where: short stacking energy: -138.318 Base-Backbone interact. energy: -0.332 local terms energy: -146.600152 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -38.082 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: 3 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -437.253160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.253160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.253160 (E_RNA) where: Base-Base interactions energy: -286.191 where: short stacking energy: -125.318 Base-Backbone interact. energy: -0.157 local terms energy: -150.904752 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -37.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -388.972815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.972815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.972815 (E_RNA) where: Base-Base interactions energy: -253.524 where: short stacking energy: -106.818 Base-Backbone interact. energy: -0.694 local terms energy: -134.755081 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -27.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -351.761603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.761603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.761603 (E_RNA) where: Base-Base interactions energy: -221.866 where: short stacking energy: -107.743 Base-Backbone interact. energy: -0.417 local terms energy: -129.478177 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -31.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -313.999383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.999383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.999383 (E_RNA) where: Base-Base interactions energy: -194.051 where: short stacking energy: -89.116 Base-Backbone interact. energy: -0.872 local terms energy: -119.077098 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -31.255 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -20.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -280.174535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.174535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.174535 (E_RNA) where: Base-Base interactions energy: -167.226 where: short stacking energy: -74.469 Base-Backbone interact. energy: -0.019 local terms energy: -112.929430 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -13.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -155.284810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.284810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.284810 (E_RNA) where: Base-Base interactions energy: -67.040 where: short stacking energy: -42.661 Base-Backbone interact. energy: 1.093 local terms energy: -89.338178 where: bonds (distance) C4'-P energy: -32.007 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -20.387 flat angles P-C4'-P energy: -17.125 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: 6 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -136.301897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.301897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.301897 (E_RNA) where: Base-Base interactions energy: -38.983 where: short stacking energy: -38.382 Base-Backbone interact. energy: -0.420 local terms energy: -96.899127 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: 3.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -492.697296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.697296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.697296 (E_RNA) where: Base-Base interactions energy: -329.514 where: short stacking energy: -155.410 Base-Backbone interact. energy: -1.348 local terms energy: -161.835560 where: bonds (distance) C4'-P energy: -31.892 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -49.304 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: 2, replica: 9 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -477.148299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.148299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.148299 (E_RNA) where: Base-Base interactions energy: -305.485 where: short stacking energy: -161.794 Base-Backbone interact. energy: -0.008 local terms energy: -171.655492 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -32.618 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -450.367706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.367706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.367706 (E_RNA) where: Base-Base interactions energy: -298.067 where: short stacking energy: -122.262 Base-Backbone interact. energy: -0.755 local terms energy: -151.545179 where: bonds (distance) C4'-P energy: -30.384 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -34.928 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -37.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -388.303566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.303566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.303566 (E_RNA) where: Base-Base interactions energy: -253.759 where: short stacking energy: -122.288 Base-Backbone interact. energy: -0.478 local terms energy: -134.066227 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -31.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -417.621891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.621891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.621891 (E_RNA) where: Base-Base interactions energy: -288.825 where: short stacking energy: -122.580 Base-Backbone interact. energy: -0.419 local terms energy: -128.378148 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -34.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -350.646919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.646919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.646919 (E_RNA) where: Base-Base interactions energy: -220.063 where: short stacking energy: -109.644 Base-Backbone interact. energy: -0.128 local terms energy: -130.456107 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -29.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -307.008053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.008053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.008053 (E_RNA) where: Base-Base interactions energy: -187.593 where: short stacking energy: -87.741 Base-Backbone interact. energy: -0.432 local terms energy: -118.983215 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -25.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -255.652946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.652946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.652946 (E_RNA) where: Base-Base interactions energy: -163.600 where: short stacking energy: -67.848 Base-Backbone interact. energy: -0.351 local terms energy: -91.702213 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -8.436 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: 1 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -151.454366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.454366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.454366 (E_RNA) where: Base-Base interactions energy: -59.802 where: short stacking energy: -44.262 Base-Backbone interact. energy: -0.352 local terms energy: -91.299820 where: bonds (distance) C4'-P energy: -30.318 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -12.594 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: 10, replica: 6 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -129.074142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.074142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.074142 (E_RNA) where: Base-Base interactions energy: -48.701 where: short stacking energy: -41.823 Base-Backbone interact. energy: -0.487 local terms energy: -79.886271 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -17.623 flat angles P-C4'-P energy: -9.474 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: 1, replica: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -493.926750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.926750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.926750 (E_RNA) where: Base-Base interactions energy: -330.236 where: short stacking energy: -148.185 Base-Backbone interact. energy: -0.399 local terms energy: -163.292654 where: bonds (distance) C4'-P energy: -32.011 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -469.900757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.900757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.900757 (E_RNA) where: Base-Base interactions energy: -300.861 where: short stacking energy: -155.880 Base-Backbone interact. energy: -0.311 local terms energy: -168.728623 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -36.244 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -49.196 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: 10 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -463.428890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.428890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.428890 (E_RNA) where: Base-Base interactions energy: -313.342 where: short stacking energy: -134.738 Base-Backbone interact. energy: -0.691 local terms energy: -149.396156 where: bonds (distance) C4'-P energy: -31.234 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -39.278 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: 4, replica: 4 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -415.345300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.345300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.345300 (E_RNA) where: Base-Base interactions energy: -268.997 where: short stacking energy: -137.857 Base-Backbone interact. energy: -0.567 local terms energy: -145.781269 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -39.195 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: 3 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -446.973167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.973167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.973167 (E_RNA) where: Base-Base interactions energy: -304.859 where: short stacking energy: -126.135 Base-Backbone interact. energy: -0.110 local terms energy: -142.004405 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -37.612 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: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -353.110852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.110852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.110852 (E_RNA) where: Base-Base interactions energy: -218.066 where: short stacking energy: -103.198 Base-Backbone interact. energy: 1.260 local terms energy: -136.305141 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -27.938 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: 190 Temperature: 1.200000 Total energy: -324.488813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.488813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.488813 (E_RNA) where: Base-Base interactions energy: -210.946 where: short stacking energy: -99.521 Base-Backbone interact. energy: -0.172 local terms energy: -113.370566 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -25.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -267.714767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.714767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.714767 (E_RNA) where: Base-Base interactions energy: -163.072 where: short stacking energy: -74.928 Base-Backbone interact. energy: 0.775 local terms energy: -105.417963 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -14.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -134.048468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.048468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.048468 (E_RNA) where: Base-Base interactions energy: -46.098 where: short stacking energy: -35.961 Base-Backbone interact. energy: -0.705 local terms energy: -87.245230 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -7.734 tors. eta vs tors. theta energy: -5.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -140.910654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.910654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.910654 (E_RNA) where: Base-Base interactions energy: -46.659 where: short stacking energy: -38.185 Base-Backbone interact. energy: -0.109 local terms energy: -94.142522 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -21.135 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -3.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -499.377031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.377031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.377031 (E_RNA) where: Base-Base interactions energy: -341.720 where: short stacking energy: -149.958 Base-Backbone interact. energy: -0.242 local terms energy: -157.415128 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -32.481 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -46.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -461.074273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.074273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.074273 (E_RNA) where: Base-Base interactions energy: -302.858 where: short stacking energy: -130.190 Base-Backbone interact. energy: -1.216 local terms energy: -156.999624 where: bonds (distance) C4'-P energy: -34.458 bonds (distance) P-C4' energy: -34.303 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -42.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -456.588040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.588040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.588040 (E_RNA) where: Base-Base interactions energy: -300.003 where: short stacking energy: -154.741 Base-Backbone interact. energy: -0.001 local terms energy: -156.583776 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -28.168 tors. eta vs tors. theta energy: -47.657 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: 4 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -419.555156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.555156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.555156 (E_RNA) where: Base-Base interactions energy: -291.571 where: short stacking energy: -129.369 Base-Backbone interact. energy: 0.037 local terms energy: -128.021224 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -18.792 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -31.666 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: 3 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -442.968180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.968180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.968180 (E_RNA) where: Base-Base interactions energy: -299.144 where: short stacking energy: -122.344 Base-Backbone interact. energy: -0.064 local terms energy: -143.760400 where: bonds (distance) C4'-P energy: -31.675 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -38.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -354.179806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.179806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.179806 (E_RNA) where: Base-Base interactions energy: -215.042 where: short stacking energy: -104.793 Base-Backbone interact. energy: -0.094 local terms energy: -139.044337 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -29.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -336.131027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.131027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.131027 (E_RNA) where: Base-Base interactions energy: -209.614 where: short stacking energy: -102.925 Base-Backbone interact. energy: 0.272 local terms energy: -126.788639 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -27.035 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: 8 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -288.327727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.327727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.327727 (E_RNA) where: Base-Base interactions energy: -177.732 where: short stacking energy: -84.868 Base-Backbone interact. energy: 0.687 local terms energy: -111.282669 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -18.765 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -24.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -160.133497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.133497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.133497 (E_RNA) where: Base-Base interactions energy: -64.134 where: short stacking energy: -59.017 Base-Backbone interact. energy: 0.220 local terms energy: -96.219120 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -18.558 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -8.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -128.299831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.299831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.299831 (E_RNA) where: Base-Base interactions energy: -42.028 where: short stacking energy: -41.142 Base-Backbone interact. energy: -0.558 local terms energy: -85.713690 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -4.250 tors. eta vs tors. theta energy: -3.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -477.154534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.154534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.154534 (E_RNA) where: Base-Base interactions energy: -330.753 where: short stacking energy: -147.226 Base-Backbone interact. energy: -0.284 local terms energy: -146.117581 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -40.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -477.699721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.699721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.699721 (E_RNA) where: Base-Base interactions energy: -329.211 where: short stacking energy: -139.417 Base-Backbone interact. energy: -0.365 local terms energy: -148.123661 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -32.604 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -43.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -461.371398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.371398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.371398 (E_RNA) where: Base-Base interactions energy: -297.560 where: short stacking energy: -153.360 Base-Backbone interact. energy: 0.161 local terms energy: -163.972879 where: bonds (distance) C4'-P energy: -34.637 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -46.674 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: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -434.906879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.906879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.906879 (E_RNA) where: Base-Base interactions energy: -292.787 where: short stacking energy: -137.942 Base-Backbone interact. energy: -0.852 local terms energy: -141.267528 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -35.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -415.324639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.324639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.324639 (E_RNA) where: Base-Base interactions energy: -275.354 where: short stacking energy: -106.343 Base-Backbone interact. energy: -0.259 local terms energy: -139.711433 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -34.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -358.451392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.451392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.451392 (E_RNA) where: Base-Base interactions energy: -230.065 where: short stacking energy: -102.590 Base-Backbone interact. energy: -0.514 local terms energy: -127.872623 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -28.227 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: 7, replica: 8 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -310.886216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.886216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.886216 (E_RNA) where: Base-Base interactions energy: -192.380 where: short stacking energy: -83.036 Base-Backbone interact. energy: -0.529 local terms energy: -117.976732 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -19.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -339.117575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.117575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.117575 (E_RNA) where: Base-Base interactions energy: -215.816 where: short stacking energy: -103.585 Base-Backbone interact. energy: -0.176 local terms energy: -123.126337 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -10.265 tors. eta vs tors. theta energy: -34.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -143.554622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.554622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.554622 (E_RNA) where: Base-Base interactions energy: -55.146 where: short stacking energy: -48.362 Base-Backbone interact. energy: -0.189 local terms energy: -88.219313 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -13.881 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: 2.986 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: 1 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -142.523897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.523897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.523897 (E_RNA) where: Base-Base interactions energy: -59.788 where: short stacking energy: -39.739 Base-Backbone interact. energy: 0.716 local terms energy: -83.452560 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -5.352 tors. eta vs tors. theta energy: -1.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -494.862539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.862539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.862539 (E_RNA) where: Base-Base interactions energy: -327.872 where: short stacking energy: -142.630 Base-Backbone interact. energy: -0.347 local terms energy: -166.643410 where: bonds (distance) C4'-P energy: -29.863 bonds (distance) P-C4' energy: -34.271 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -46.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -465.304623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.304623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.304623 (E_RNA) where: Base-Base interactions energy: -303.141 where: short stacking energy: -153.518 Base-Backbone interact. energy: -0.006 local terms energy: -162.158027 where: bonds (distance) C4'-P energy: -31.765 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -458.490566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.490566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.490566 (E_RNA) where: Base-Base interactions energy: -310.284 where: short stacking energy: -133.953 Base-Backbone interact. energy: -1.249 local terms energy: -146.957596 where: bonds (distance) C4'-P energy: -32.275 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -35.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -461.404955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.404955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.404955 (E_RNA) where: Base-Base interactions energy: -307.508 where: short stacking energy: -139.120 Base-Backbone interact. energy: -0.256 local terms energy: -153.640790 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -36.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -426.977315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.977315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.977315 (E_RNA) where: Base-Base interactions energy: -295.931 where: short stacking energy: -121.476 Base-Backbone interact. energy: -0.805 local terms energy: -130.240618 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -28.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -389.301683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.301683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.301683 (E_RNA) where: Base-Base interactions energy: -269.861 where: short stacking energy: -122.207 Base-Backbone interact. energy: -0.384 local terms energy: -119.056357 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -19.000 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -30.851 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: 193 Temperature: 1.200000 Total energy: -333.307529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.307529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.307529 (E_RNA) where: Base-Base interactions energy: -213.392 where: short stacking energy: -94.314 Base-Backbone interact. energy: -1.179 local terms energy: -118.736220 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -19.504 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: 8, replica: 2 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -315.702069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.702069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.702069 (E_RNA) where: Base-Base interactions energy: -192.238 where: short stacking energy: -99.163 Base-Backbone interact. energy: -0.071 local terms energy: -123.393416 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -23.487 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: 6 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -157.554486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.554486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.554486 (E_RNA) where: Base-Base interactions energy: -69.166 where: short stacking energy: -62.935 Base-Backbone interact. energy: -0.193 local terms energy: -88.195636 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -19.317 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -10.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -131.328633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.328633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.328633 (E_RNA) where: Base-Base interactions energy: -45.446 where: short stacking energy: -38.662 Base-Backbone interact. energy: -0.209 local terms energy: -85.673797 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -14.624 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: 1, replica: 7 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -493.220393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.220393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.220393 (E_RNA) where: Base-Base interactions energy: -328.485 where: short stacking energy: -150.378 Base-Backbone interact. energy: -0.121 local terms energy: -164.614222 where: bonds (distance) C4'-P energy: -30.546 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -35.778 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -47.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -448.651343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.651343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.651343 (E_RNA) where: Base-Base interactions energy: -291.399 where: short stacking energy: -149.800 Base-Backbone interact. energy: -0.112 local terms energy: -157.140142 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -46.864 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: 10 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -447.234134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.234134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.234134 (E_RNA) where: Base-Base interactions energy: -301.210 where: short stacking energy: -123.667 Base-Backbone interact. energy: -0.103 local terms energy: -145.921325 where: bonds (distance) C4'-P energy: -32.406 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -37.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -452.790326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.790326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.790326 (E_RNA) where: Base-Base interactions energy: -308.197 where: short stacking energy: -136.141 Base-Backbone interact. energy: -0.208 local terms energy: -144.384835 where: bonds (distance) C4'-P energy: -31.900 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -38.153 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: 5, replica: 3 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -441.421800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.421800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.421800 (E_RNA) where: Base-Base interactions energy: -306.251 where: short stacking energy: -127.000 Base-Backbone interact. energy: -0.463 local terms energy: -134.708111 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -38.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -406.785710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.785710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.785710 (E_RNA) where: Base-Base interactions energy: -274.109 where: short stacking energy: -112.335 Base-Backbone interact. energy: -0.397 local terms energy: -132.279032 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -39.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -329.793419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.793419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.793419 (E_RNA) where: Base-Base interactions energy: -206.649 where: short stacking energy: -92.336 Base-Backbone interact. energy: -2.489 local terms energy: -120.655030 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -23.789 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: 5 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -320.632733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.632733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.632733 (E_RNA) where: Base-Base interactions energy: -201.045 where: short stacking energy: -92.265 Base-Backbone interact. energy: -0.782 local terms energy: -118.805473 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -23.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -152.156946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.156946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.156946 (E_RNA) where: Base-Base interactions energy: -76.870 where: short stacking energy: -49.903 Base-Backbone interact. energy: -0.081 local terms energy: -75.205801 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -16.673 flat angles P-C4'-P energy: -5.609 tors. eta vs tors. theta energy: 0.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -135.271249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.271249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.271249 (E_RNA) where: Base-Base interactions energy: -45.762 where: short stacking energy: -29.218 Base-Backbone interact. energy: -0.867 local terms energy: -88.641595 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: 0.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -482.724053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.724053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.724053 (E_RNA) where: Base-Base interactions energy: -330.333 where: short stacking energy: -154.500 Base-Backbone interact. energy: 0.403 local terms energy: -152.793619 where: bonds (distance) C4'-P energy: -29.089 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -44.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -461.010359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.010359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.010359 (E_RNA) where: Base-Base interactions energy: -300.937 where: short stacking energy: -157.459 Base-Backbone interact. energy: -0.014 local terms energy: -160.059571 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -33.852 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -44.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -464.786038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.786038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.786038 (E_RNA) where: Base-Base interactions energy: -305.538 where: short stacking energy: -132.440 Base-Backbone interact. energy: -0.239 local terms energy: -159.009133 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -40.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -460.195472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.195472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.195472 (E_RNA) where: Base-Base interactions energy: -310.913 where: short stacking energy: -135.386 Base-Backbone interact. energy: -0.800 local terms energy: -148.482768 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -39.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -441.119245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.119245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.119245 (E_RNA) where: Base-Base interactions energy: -288.008 where: short stacking energy: -129.281 Base-Backbone interact. energy: -1.390 local terms energy: -151.720748 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -35.861 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -38.149 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: 8 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -385.224126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.224126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.224126 (E_RNA) where: Base-Base interactions energy: -245.466 where: short stacking energy: -107.499 Base-Backbone interact. energy: -0.150 local terms energy: -139.609079 where: bonds (distance) C4'-P energy: -33.746 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -28.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -324.177964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.177964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.177964 (E_RNA) where: Base-Base interactions energy: -197.695 where: short stacking energy: -104.553 Base-Backbone interact. energy: 0.513 local terms energy: -126.996027 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -26.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -314.978575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.978575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.978575 (E_RNA) where: Base-Base interactions energy: -199.003 where: short stacking energy: -101.256 Base-Backbone interact. energy: -0.473 local terms energy: -115.502798 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -23.784 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: 1 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -149.876976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.876976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.876976 (E_RNA) where: Base-Base interactions energy: -57.958 where: short stacking energy: -51.615 Base-Backbone interact. energy: -0.673 local terms energy: -91.245426 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -14.920 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -8.162 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: 6 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -151.718586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.718586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.718586 (E_RNA) where: Base-Base interactions energy: -54.017 where: short stacking energy: -42.607 Base-Backbone interact. energy: 0.241 local terms energy: -97.943329 where: bonds (distance) C4'-P energy: -31.800 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -14.750 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: 196 Temperature: 0.900000 Total energy: -486.781261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.781261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.781261 (E_RNA) where: Base-Base interactions energy: -328.544 where: short stacking energy: -139.191 Base-Backbone interact. energy: -0.263 local terms energy: -157.973960 where: bonds (distance) C4'-P energy: -30.724 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -40.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -468.937105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.937105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.937105 (E_RNA) where: Base-Base interactions energy: -304.706 where: short stacking energy: -153.554 Base-Backbone interact. energy: -0.012 local terms energy: -164.219354 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -48.448 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: 10 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -456.041375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.041375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.041375 (E_RNA) where: Base-Base interactions energy: -316.444 where: short stacking energy: -145.487 Base-Backbone interact. energy: 0.466 local terms energy: -140.063671 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -38.665 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: 4, replica: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -452.759155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.759155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.759155 (E_RNA) where: Base-Base interactions energy: -307.294 where: short stacking energy: -123.839 Base-Backbone interact. energy: -1.456 local terms energy: -144.008980 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -36.253 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -33.536 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: 3 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -428.084150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.084150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.084150 (E_RNA) where: Base-Base interactions energy: -281.371 where: short stacking energy: -118.648 Base-Backbone interact. energy: 0.165 local terms energy: -146.877702 where: bonds (distance) C4'-P energy: -30.261 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -38.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -365.322402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.322402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.322402 (E_RNA) where: Base-Base interactions energy: -243.853 where: short stacking energy: -101.268 Base-Backbone interact. energy: -0.403 local terms energy: -121.066388 where: bonds (distance) C4'-P energy: -31.308 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -22.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -366.841486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.841486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.841486 (E_RNA) where: Base-Base interactions energy: -242.981 where: short stacking energy: -107.202 Base-Backbone interact. energy: -0.281 local terms energy: -123.579648 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -14.872 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -31.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -294.188340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.188340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.188340 (E_RNA) where: Base-Base interactions energy: -181.150 where: short stacking energy: -87.999 Base-Backbone interact. energy: -0.560 local terms energy: -112.478201 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -7.388 tors. eta vs tors. theta energy: -21.426 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: 6 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -142.646610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.646610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.646610 (E_RNA) where: Base-Base interactions energy: -52.369 where: short stacking energy: -51.890 Base-Backbone interact. energy: -0.178 local terms energy: -90.099519 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -20.185 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -6.376 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: 1 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -131.257692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.257692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.257692 (E_RNA) where: Base-Base interactions energy: -50.291 where: short stacking energy: -49.472 Base-Backbone interact. energy: -0.234 local terms energy: -80.732153 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -17.166 flat angles P-C4'-P energy: -8.445 tors. eta vs tors. theta energy: -0.141 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: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -490.229699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.229699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.229699 (E_RNA) where: Base-Base interactions energy: -330.899 where: short stacking energy: -137.705 Base-Backbone interact. energy: -0.408 local terms energy: -158.923110 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -32.311 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -45.860 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: 10 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -466.334796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.334796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.334796 (E_RNA) where: Base-Base interactions energy: -313.015 where: short stacking energy: -133.115 Base-Backbone interact. energy: -0.731 local terms energy: -152.588919 where: bonds (distance) C4'-P energy: -31.776 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -28.601 tors. eta vs tors. theta energy: -36.854 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: 9 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -450.108271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.108271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.108271 (E_RNA) where: Base-Base interactions energy: -304.226 where: short stacking energy: -158.677 Base-Backbone interact. energy: -0.053 local terms energy: -145.829657 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -46.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -454.873965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.873965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.873965 (E_RNA) where: Base-Base interactions energy: -315.244 where: short stacking energy: -132.973 Base-Backbone interact. energy: -0.678 local terms energy: -138.952663 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -36.228 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: 3 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -420.727012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.727012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.727012 (E_RNA) where: Base-Base interactions energy: -287.348 where: short stacking energy: -121.858 Base-Backbone interact. energy: -0.103 local terms energy: -133.275112 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -34.821 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: 6, replica: 8 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -359.709275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.709275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.709275 (E_RNA) where: Base-Base interactions energy: -238.934 where: short stacking energy: -102.602 Base-Backbone interact. energy: -0.406 local terms energy: -120.369751 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -24.456 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: 7, replica: 5 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -331.105197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.105197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.105197 (E_RNA) where: Base-Base interactions energy: -208.765 where: short stacking energy: -108.405 Base-Backbone interact. energy: 1.302 local terms energy: -123.642449 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -26.244 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: 6 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -152.056084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.056084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.056084 (E_RNA) where: Base-Base interactions energy: -61.170 where: short stacking energy: -48.565 Base-Backbone interact. energy: 0.591 local terms energy: -91.477479 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -6.559 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: 9, replica: 2 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -286.659884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.659884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.659884 (E_RNA) where: Base-Base interactions energy: -175.584 where: short stacking energy: -82.448 Base-Backbone interact. energy: -0.568 local terms energy: -110.507892 where: bonds (distance) C4'-P energy: -30.733 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -18.133 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -16.766 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: 10, replica: 1 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -159.415743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.415743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.415743 (E_RNA) where: Base-Base interactions energy: -70.451 where: short stacking energy: -62.437 Base-Backbone interact. energy: -0.132 local terms energy: -88.832429 where: bonds (distance) C4'-P energy: -12.077 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -22.025 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -13.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -487.493964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.493964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.493964 (E_RNA) where: Base-Base interactions energy: -328.355 where: short stacking energy: -144.342 Base-Backbone interact. energy: -0.224 local terms energy: -158.914908 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -34.118 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -45.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -458.544995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.544995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.544995 (E_RNA) where: Base-Base interactions energy: -311.536 where: short stacking energy: -131.106 Base-Backbone interact. energy: -1.475 local terms energy: -145.534133 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -38.097 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: 4 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -472.075040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.075040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.075040 (E_RNA) where: Base-Base interactions energy: -322.114 where: short stacking energy: -143.928 Base-Backbone interact. energy: 0.549 local terms energy: -150.510361 where: bonds (distance) C4'-P energy: -31.397 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -35.083 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -38.476 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: 4, replica: 9 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -438.753650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.753650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.753650 (E_RNA) where: Base-Base interactions energy: -291.505 where: short stacking energy: -132.454 Base-Backbone interact. energy: -1.383 local terms energy: -145.865842 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -40.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -419.339245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.339245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.339245 (E_RNA) where: Base-Base interactions energy: -281.612 where: short stacking energy: -116.470 Base-Backbone interact. energy: -0.306 local terms energy: -137.421311 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -33.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -353.890196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.890196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.890196 (E_RNA) where: Base-Base interactions energy: -217.897 where: short stacking energy: -105.358 Base-Backbone interact. energy: 1.481 local terms energy: -137.474029 where: bonds (distance) C4'-P energy: -30.471 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -29.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -312.727924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.727924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.727924 (E_RNA) where: Base-Base interactions energy: -215.743 where: short stacking energy: -98.481 Base-Backbone interact. energy: -0.267 local terms energy: -96.718418 where: bonds (distance) C4'-P energy: -14.212 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -21.447 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: 6 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -156.722595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.722595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.722595 (E_RNA) where: Base-Base interactions energy: -60.806 where: short stacking energy: -35.567 Base-Backbone interact. energy: 0.006 local terms energy: -95.922712 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -21.349 flat angles P-C4'-P energy: -14.720 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: 2 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -263.134335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.134335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.134335 (E_RNA) where: Base-Base interactions energy: -152.236 where: short stacking energy: -67.679 Base-Backbone interact. energy: -0.512 local terms energy: -110.386459 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -18.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -132.276451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.276451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.276451 (E_RNA) where: Base-Base interactions energy: -43.721 where: short stacking energy: -40.223 Base-Backbone interact. energy: -1.176 local terms energy: -87.379030 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -14.512 flat angles P-C4'-P energy: -18.876 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: 1, replica: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -479.122734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.122734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.122734 (E_RNA) where: Base-Base interactions energy: -318.575 where: short stacking energy: -147.210 Base-Backbone interact. energy: -0.183 local terms energy: -160.364058 where: bonds (distance) C4'-P energy: -30.376 bonds (distance) P-C4' energy: -31.754 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -46.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -476.264549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.264549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.264549 (E_RNA) where: Base-Base interactions energy: -315.561 where: short stacking energy: -146.119 Base-Backbone interact. energy: -2.732 local terms energy: -157.971308 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -35.730 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -40.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -452.429548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.429548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.429548 (E_RNA) where: Base-Base interactions energy: -308.194 where: short stacking energy: -132.135 Base-Backbone interact. energy: 2.386 local terms energy: -146.620965 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -42.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -445.302796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.302796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.302796 (E_RNA) where: Base-Base interactions energy: -293.866 where: short stacking energy: -133.689 Base-Backbone interact. energy: -0.034 local terms energy: -151.403458 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -40.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -418.946812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.946812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.946812 (E_RNA) where: Base-Base interactions energy: -280.011 where: short stacking energy: -128.802 Base-Backbone interact. energy: -0.184 local terms energy: -138.752320 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -33.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -349.764727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.764727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.764727 (E_RNA) where: Base-Base interactions energy: -234.838 where: short stacking energy: -108.334 Base-Backbone interact. energy: -0.350 local terms energy: -114.577265 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -25.437 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: 7, replica: 5 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -335.484241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.484241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.484241 (E_RNA) where: Base-Base interactions energy: -205.899 where: short stacking energy: -94.763 Base-Backbone interact. energy: -0.279 local terms energy: -129.307017 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -22.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -268.932190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.932190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.932190 (E_RNA) where: Base-Base interactions energy: -162.511 where: short stacking energy: -83.819 Base-Backbone interact. energy: 2.804 local terms energy: -109.225727 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -6.972 tors. eta vs tors. theta energy: -20.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -138.869086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.869086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.869086 (E_RNA) where: Base-Base interactions energy: -50.836 where: short stacking energy: -50.836 Base-Backbone interact. energy: -0.325 local terms energy: -87.708465 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -7.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -135.740513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.740513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.740513 (E_RNA) where: Base-Base interactions energy: -45.154 where: short stacking energy: -43.452 Base-Backbone interact. energy: -0.168 local terms energy: -90.419264 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -11.611 tors. eta vs tors. theta energy: -6.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -485.442692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.442692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.442692 (E_RNA) where: Base-Base interactions energy: -328.911 where: short stacking energy: -147.386 Base-Backbone interact. energy: 1.218 local terms energy: -157.750223 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -43.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -458.352498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.352498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.352498 (E_RNA) where: Base-Base interactions energy: -308.164 where: short stacking energy: -130.974 Base-Backbone interact. energy: 1.247 local terms energy: -151.435043 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -35.773 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -37.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -451.396836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.396836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.396836 (E_RNA) where: Base-Base interactions energy: -293.538 where: short stacking energy: -134.743 Base-Backbone interact. energy: -1.149 local terms energy: -156.709856 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -42.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -447.394865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.394865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.394865 (E_RNA) where: Base-Base interactions energy: -312.546 where: short stacking energy: -130.988 Base-Backbone interact. energy: -0.216 local terms energy: -134.633197 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -36.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -415.103941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.103941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.103941 (E_RNA) where: Base-Base interactions energy: -272.964 where: short stacking energy: -137.326 Base-Backbone interact. energy: -0.389 local terms energy: -141.750841 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -41.496 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: 6, replica: 8 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -347.135671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.135671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.135671 (E_RNA) where: Base-Base interactions energy: -217.531 where: short stacking energy: -96.269 Base-Backbone interact. energy: -0.300 local terms energy: -129.305270 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -25.079 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: 5 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -317.945040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.945040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.945040 (E_RNA) where: Base-Base interactions energy: -193.030 where: short stacking energy: -94.601 Base-Backbone interact. energy: -0.702 local terms energy: -124.213723 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -28.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -264.864552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.864552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.864552 (E_RNA) where: Base-Base interactions energy: -150.496 where: short stacking energy: -70.439 Base-Backbone interact. energy: -0.226 local terms energy: -114.143136 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -32.326 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -9.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -144.012470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.012470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.012470 (E_RNA) where: Base-Base interactions energy: -47.831 where: short stacking energy: -47.831 Base-Backbone interact. energy: 1.994 local terms energy: -98.176110 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -4.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -154.947501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.947501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.947501 (E_RNA) where: Base-Base interactions energy: -53.533 where: short stacking energy: -39.473 Base-Backbone interact. energy: -0.470 local terms energy: -100.944071 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -3.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -484.523363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.523363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.523363 (E_RNA) where: Base-Base interactions energy: -327.761 where: short stacking energy: -143.215 Base-Backbone interact. energy: -0.189 local terms energy: -156.573245 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -43.250 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: 10 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -465.062732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.062732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.062732 (E_RNA) where: Base-Base interactions energy: -318.345 where: short stacking energy: -146.456 Base-Backbone interact. energy: -0.740 local terms energy: -145.977305 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -43.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -462.136840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.136840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.136840 (E_RNA) where: Base-Base interactions energy: -313.488 where: short stacking energy: -136.422 Base-Backbone interact. energy: -0.210 local terms energy: -148.438396 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -33.596 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -35.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -437.913402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.913402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.913402 (E_RNA) where: Base-Base interactions energy: -291.425 where: short stacking energy: -155.376 Base-Backbone interact. energy: -0.126 local terms energy: -146.363066 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -42.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -423.300980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.300980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.300980 (E_RNA) where: Base-Base interactions energy: -282.280 where: short stacking energy: -130.294 Base-Backbone interact. energy: -0.166 local terms energy: -140.855648 where: bonds (distance) C4'-P energy: -32.377 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -35.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -372.311276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.311276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.311276 (E_RNA) where: Base-Base interactions energy: -237.041 where: short stacking energy: -122.839 Base-Backbone interact. energy: -0.201 local terms energy: -135.068936 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -32.228 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: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -322.656181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.656181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.656181 (E_RNA) where: Base-Base interactions energy: -211.239 where: short stacking energy: -99.163 Base-Backbone interact. energy: -0.128 local terms energy: -111.289217 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -25.833 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: 8, replica: 2 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -268.807612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.807612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.807612 (E_RNA) where: Base-Base interactions energy: -175.093 where: short stacking energy: -84.643 Base-Backbone interact. energy: 0.374 local terms energy: -94.089180 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -7.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -144.122447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.122447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.122447 (E_RNA) where: Base-Base interactions energy: -50.218 where: short stacking energy: -48.377 Base-Backbone interact. energy: -0.326 local terms energy: -93.579029 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: 1.669 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: 6 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -146.103031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.103031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.103031 (E_RNA) where: Base-Base interactions energy: -59.194 where: short stacking energy: -55.432 Base-Backbone interact. energy: -1.112 local terms energy: -85.797237 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: 1.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -487.805774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.805774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.805774 (E_RNA) where: Base-Base interactions energy: -328.247 where: short stacking energy: -150.068 Base-Backbone interact. energy: -0.819 local terms energy: -158.739819 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -44.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -472.091639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.091639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.091639 (E_RNA) where: Base-Base interactions energy: -320.301 where: short stacking energy: -127.430 Base-Backbone interact. energy: -0.941 local terms energy: -150.849838 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -36.953 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -37.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -470.354778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.354778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.354778 (E_RNA) where: Base-Base interactions energy: -330.585 where: short stacking energy: -146.237 Base-Backbone interact. energy: -1.924 local terms energy: -137.845326 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -38.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -439.153671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.153671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.153671 (E_RNA) where: Base-Base interactions energy: -289.553 where: short stacking energy: -150.214 Base-Backbone interact. energy: -0.167 local terms energy: -149.433694 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -42.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -420.993558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.993558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.993558 (E_RNA) where: Base-Base interactions energy: -289.443 where: short stacking energy: -130.596 Base-Backbone interact. energy: -0.117 local terms energy: -131.434145 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -41.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -346.681491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.681491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.681491 (E_RNA) where: Base-Base interactions energy: -201.930 where: short stacking energy: -95.459 Base-Backbone interact. energy: 0.986 local terms energy: -145.737314 where: bonds (distance) C4'-P energy: -30.389 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -27.784 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: 5 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -322.712091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.712091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.712091 (E_RNA) where: Base-Base interactions energy: -193.712 where: short stacking energy: -95.267 Base-Backbone interact. energy: 1.035 local terms energy: -130.034728 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -31.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -253.568725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.568725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.568725 (E_RNA) where: Base-Base interactions energy: -147.369 where: short stacking energy: -67.720 Base-Backbone interact. energy: -0.010 local terms energy: -106.189705 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -9.715 tors. eta vs tors. theta energy: -17.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -178.423467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.423467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.423467 (E_RNA) where: Base-Base interactions energy: -81.352 where: short stacking energy: -44.870 Base-Backbone interact. energy: -0.335 local terms energy: -96.736184 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -20.611 flat angles P-C4'-P energy: -14.660 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: 10, replica: 1 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -131.453179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.453179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.453179 (E_RNA) where: Base-Base interactions energy: -48.647 where: short stacking energy: -48.647 Base-Backbone interact. energy: 0.604 local terms energy: -83.410689 where: bonds (distance) C4'-P energy: -29.723 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -20.129 flat angles P-C4'-P energy: -9.539 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: 203 Temperature: 0.900000 Total energy: -487.224095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.224095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.224095 (E_RNA) where: Base-Base interactions energy: -327.604 where: short stacking energy: -151.480 Base-Backbone interact. energy: -0.216 local terms energy: -159.404012 where: bonds (distance) C4'-P energy: -35.136 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -46.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -475.111042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.111042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.111042 (E_RNA) where: Base-Base interactions energy: -332.916 where: short stacking energy: -140.108 Base-Backbone interact. energy: -1.014 local terms energy: -141.181066 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -38.221 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: 10 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -460.786386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.786386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.786386 (E_RNA) where: Base-Base interactions energy: -311.009 where: short stacking energy: -135.413 Base-Backbone interact. energy: 0.168 local terms energy: -149.945473 where: bonds (distance) C4'-P energy: -31.196 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -36.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -441.451624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.451624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.451624 (E_RNA) where: Base-Base interactions energy: -297.634 where: short stacking energy: -132.263 Base-Backbone interact. energy: -0.191 local terms energy: -143.626608 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -39.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -438.862856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.862856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.862856 (E_RNA) where: Base-Base interactions energy: -277.920 where: short stacking energy: -141.535 Base-Backbone interact. energy: -0.242 local terms energy: -160.700526 where: bonds (distance) C4'-P energy: -30.584 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -44.082 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: 8 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -347.665751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.665751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.665751 (E_RNA) where: Base-Base interactions energy: -210.258 where: short stacking energy: -104.218 Base-Backbone interact. energy: -0.067 local terms energy: -137.340372 where: bonds (distance) C4'-P energy: -30.943 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -28.176 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: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -299.619063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.619063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.619063 (E_RNA) where: Base-Base interactions energy: -188.437 where: short stacking energy: -86.746 Base-Backbone interact. energy: -0.758 local terms energy: -110.424195 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -19.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -258.047061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.047061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.047061 (E_RNA) where: Base-Base interactions energy: -145.046 where: short stacking energy: -60.886 Base-Backbone interact. energy: -0.511 local terms energy: -112.490689 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -11.602 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: 6 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -151.483527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.483527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.483527 (E_RNA) where: Base-Base interactions energy: -54.581 where: short stacking energy: -31.927 Base-Backbone interact. energy: -1.489 local terms energy: -95.413933 where: bonds (distance) C4'-P energy: -31.885 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -0.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -147.254618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.254618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.254618 (E_RNA) where: Base-Base interactions energy: -51.810 where: short stacking energy: -46.244 Base-Backbone interact. energy: 0.297 local terms energy: -95.741132 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -6.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -487.831179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.831179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.831179 (E_RNA) where: Base-Base interactions energy: -321.302 where: short stacking energy: -150.284 Base-Backbone interact. energy: -0.189 local terms energy: -166.339740 where: bonds (distance) C4'-P energy: -30.621 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -46.147 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: 2, replica: 4 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -473.283180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.283180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.283180 (E_RNA) where: Base-Base interactions energy: -323.503 where: short stacking energy: -146.344 Base-Backbone interact. energy: 3.267 local terms energy: -153.047828 where: bonds (distance) C4'-P energy: -31.302 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -42.410 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: 3 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -452.405795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.405795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.405795 (E_RNA) where: Base-Base interactions energy: -303.758 where: short stacking energy: -137.478 Base-Backbone interact. energy: -0.126 local terms energy: -148.521981 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -33.127 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -41.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -451.164611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.164611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.164611 (E_RNA) where: Base-Base interactions energy: -312.082 where: short stacking energy: -119.405 Base-Backbone interact. energy: -0.361 local terms energy: -138.721579 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -35.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -349.306116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.306116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.306116 (E_RNA) where: Base-Base interactions energy: -212.973 where: short stacking energy: -110.395 Base-Backbone interact. energy: -2.433 local terms energy: -133.899753 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -30.652 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: 6, replica: 9 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -422.300725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.300725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.300725 (E_RNA) where: Base-Base interactions energy: -278.678 where: short stacking energy: -134.086 Base-Backbone interact. energy: -0.287 local terms energy: -143.336383 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -42.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -278.283869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.283869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.283869 (E_RNA) where: Base-Base interactions energy: -176.148 where: short stacking energy: -89.990 Base-Backbone interact. energy: -0.522 local terms energy: -101.613106 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -12.879 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: 204 Temperature: 1.250000 Total energy: -255.778870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.778870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.778870 (E_RNA) where: Base-Base interactions energy: -154.988 where: short stacking energy: -71.616 Base-Backbone interact. energy: 0.611 local terms energy: -101.401748 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -15.333 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: 9, replica: 1 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -142.402019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.402019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.402019 (E_RNA) where: Base-Base interactions energy: -48.882 where: short stacking energy: -39.012 Base-Backbone interact. energy: -0.267 local terms energy: -93.252524 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: 0.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -133.698073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.698073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.698073 (E_RNA) where: Base-Base interactions energy: -43.625 where: short stacking energy: -31.474 Base-Backbone interact. energy: -0.851 local terms energy: -89.222286 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -22.154 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -1.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -505.806290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.806290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.806290 (E_RNA) where: Base-Base interactions energy: -333.102 where: short stacking energy: -150.383 Base-Backbone interact. energy: 0.593 local terms energy: -173.297426 where: bonds (distance) C4'-P energy: -33.126 bonds (distance) P-C4' energy: -32.576 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -46.962 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: 4 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -478.919225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.919225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.919225 (E_RNA) where: Base-Base interactions energy: -328.911 where: short stacking energy: -144.647 Base-Backbone interact. energy: -0.709 local terms energy: -149.299120 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -37.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -452.288039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.288039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.288039 (E_RNA) where: Base-Base interactions energy: -299.949 where: short stacking energy: -133.246 Base-Backbone interact. energy: -1.181 local terms energy: -151.157841 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -33.672 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -39.894 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: 205 Temperature: 1.050000 Total energy: -449.964997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.964997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.964997 (E_RNA) where: Base-Base interactions energy: -298.171 where: short stacking energy: -123.158 Base-Backbone interact. energy: -0.736 local terms energy: -151.057748 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -31.568 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -41.939 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: 8 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -378.145785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.145785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.145785 (E_RNA) where: Base-Base interactions energy: -231.917 where: short stacking energy: -117.809 Base-Backbone interact. energy: -0.411 local terms energy: -145.818131 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -32.787 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -30.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -416.593663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.593663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.593663 (E_RNA) where: Base-Base interactions energy: -270.542 where: short stacking energy: -131.876 Base-Backbone interact. energy: -0.102 local terms energy: -145.950296 where: bonds (distance) C4'-P energy: -31.390 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -41.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -320.074815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.074815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.074815 (E_RNA) where: Base-Base interactions energy: -203.463 where: short stacking energy: -90.984 Base-Backbone interact. energy: 0.533 local terms energy: -117.144754 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -32.194 flat angles C4'-P-C4' energy: -21.623 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -17.376 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: 8, replica: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -268.387691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.387691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.387691 (E_RNA) where: Base-Base interactions energy: -152.062 where: short stacking energy: -70.663 Base-Backbone interact. energy: -2.056 local terms energy: -114.270456 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -18.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -174.305737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.305737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.305737 (E_RNA) where: Base-Base interactions energy: -100.119 where: short stacking energy: -56.265 Base-Backbone interact. energy: -0.945 local terms energy: -73.241282 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -3.244 tors. eta vs tors. theta energy: 0.548 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: 6 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -158.682408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.682408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.682408 (E_RNA) where: Base-Base interactions energy: -67.943 where: short stacking energy: -54.661 Base-Backbone interact. energy: -0.486 local terms energy: -90.253466 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -20.793 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -8.587 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: 4 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -483.540584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.540584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.540584 (E_RNA) where: Base-Base interactions energy: -321.663 where: short stacking energy: -149.466 Base-Backbone interact. energy: -0.695 local terms energy: -161.182743 where: bonds (distance) C4'-P energy: -35.501 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -41.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -476.772164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.772164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.772164 (E_RNA) where: Base-Base interactions energy: -318.303 where: short stacking energy: -146.148 Base-Backbone interact. energy: -0.114 local terms energy: -158.354880 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -46.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -447.485525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.485525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.485525 (E_RNA) where: Base-Base interactions energy: -302.597 where: short stacking energy: -132.529 Base-Backbone interact. energy: -0.400 local terms energy: -144.488164 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -39.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -441.454147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.454147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.454147 (E_RNA) where: Base-Base interactions energy: -292.079 where: short stacking energy: -121.995 Base-Backbone interact. energy: -0.225 local terms energy: -149.150291 where: bonds (distance) C4'-P energy: -29.916 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -36.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -421.079708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.079708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.079708 (E_RNA) where: Base-Base interactions energy: -278.154 where: short stacking energy: -135.046 Base-Backbone interact. energy: -0.190 local terms energy: -142.735552 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -31.426 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -39.602 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: 8 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -357.021422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.021422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.021422 (E_RNA) where: Base-Base interactions energy: -231.663 where: short stacking energy: -110.140 Base-Backbone interact. energy: 0.863 local terms energy: -126.221467 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -29.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -345.924791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.924791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.924791 (E_RNA) where: Base-Base interactions energy: -220.125 where: short stacking energy: -85.184 Base-Backbone interact. energy: -1.202 local terms energy: -124.598047 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -17.393 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: 2 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -268.900380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.900380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.900380 (E_RNA) where: Base-Base interactions energy: -158.692 where: short stacking energy: -71.375 Base-Backbone interact. energy: -0.467 local terms energy: -109.740730 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -15.821 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: 1 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -163.641801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.641801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.641801 (E_RNA) where: Base-Base interactions energy: -63.186 where: short stacking energy: -37.888 Base-Backbone interact. energy: 2.612 local terms energy: -103.068062 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -21.271 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: 6 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -137.383074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.383074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.383074 (E_RNA) where: Base-Base interactions energy: -53.300 where: short stacking energy: -46.003 Base-Backbone interact. energy: -0.280 local terms energy: -83.802270 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -18.062 flat angles P-C4'-P energy: -11.011 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: 1, replica: 4 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -481.048630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.048630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.048630 (E_RNA) where: Base-Base interactions energy: -330.056 where: short stacking energy: -141.686 Base-Backbone interact. energy: 0.311 local terms energy: -151.303598 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -40.432 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: 2, replica: 7 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -482.596057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.596057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.596057 (E_RNA) where: Base-Base interactions energy: -324.690 where: short stacking energy: -138.879 Base-Backbone interact. energy: -1.222 local terms energy: -156.684677 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -43.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -449.545975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.545975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.545975 (E_RNA) where: Base-Base interactions energy: -304.466 where: short stacking energy: -120.131 Base-Backbone interact. energy: -1.460 local terms energy: -143.620193 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -32.539 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: 10 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -441.855297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.855297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.855297 (E_RNA) where: Base-Base interactions energy: -295.833 where: short stacking energy: -120.946 Base-Backbone interact. energy: -0.354 local terms energy: -145.668228 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -38.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -424.937010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.937010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.937010 (E_RNA) where: Base-Base interactions energy: -277.971 where: short stacking energy: -134.793 Base-Backbone interact. energy: -0.082 local terms energy: -146.884125 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -44.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -332.473245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.473245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.473245 (E_RNA) where: Base-Base interactions energy: -214.829 where: short stacking energy: -111.934 Base-Backbone interact. energy: -0.146 local terms energy: -117.498187 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -22.290 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -28.416 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: 5 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -313.079972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.079972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.079972 (E_RNA) where: Base-Base interactions energy: -196.250 where: short stacking energy: -97.459 Base-Backbone interact. energy: 0.745 local terms energy: -117.574774 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -17.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -290.132175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.132175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.132175 (E_RNA) where: Base-Base interactions energy: -162.839 where: short stacking energy: -72.733 Base-Backbone interact. energy: -0.473 local terms energy: -126.819574 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -23.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -137.542191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.542191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.542191 (E_RNA) where: Base-Base interactions energy: -46.416 where: short stacking energy: -36.474 Base-Backbone interact. energy: 0.593 local terms energy: -91.719114 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -22.361 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: 1.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -144.411082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.411082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.411082 (E_RNA) where: Base-Base interactions energy: -68.753 where: short stacking energy: -32.160 Base-Backbone interact. energy: -0.441 local terms energy: -75.217556 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -14.122 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -10.719 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: 1, replica: 4 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -482.075009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.075009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.075009 (E_RNA) where: Base-Base interactions energy: -324.904 where: short stacking energy: -141.307 Base-Backbone interact. energy: -2.536 local terms energy: -154.635263 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -40.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -477.216259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.216259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.216259 (E_RNA) where: Base-Base interactions energy: -311.030 where: short stacking energy: -139.386 Base-Backbone interact. energy: -0.143 local terms energy: -166.042830 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -31.860 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -43.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -451.700780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.700780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.700780 (E_RNA) where: Base-Base interactions energy: -311.269 where: short stacking energy: -138.135 Base-Backbone interact. energy: 0.507 local terms energy: -140.939649 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -36.423 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: 3 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -448.528529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.528529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.528529 (E_RNA) where: Base-Base interactions energy: -303.608 where: short stacking energy: -126.814 Base-Backbone interact. energy: 1.372 local terms energy: -146.292133 where: bonds (distance) C4'-P energy: -32.015 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -36.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -439.036462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.036462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.036462 (E_RNA) where: Base-Base interactions energy: -288.076 where: short stacking energy: -146.200 Base-Backbone interact. energy: -0.016 local terms energy: -150.945223 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -348.083761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.083761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.083761 (E_RNA) where: Base-Base interactions energy: -217.494 where: short stacking energy: -116.312 Base-Backbone interact. energy: -0.175 local terms energy: -130.415186 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -33.424 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: 7, replica: 2 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -333.842406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.842406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.842406 (E_RNA) where: Base-Base interactions energy: -206.027 where: short stacking energy: -108.884 Base-Backbone interact. energy: -0.138 local terms energy: -127.677009 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -31.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -324.986849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.986849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.986849 (E_RNA) where: Base-Base interactions energy: -208.872 where: short stacking energy: -88.342 Base-Backbone interact. energy: -0.454 local terms energy: -115.661589 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -19.180 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: 6 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -146.302444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.302444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.302444 (E_RNA) where: Base-Base interactions energy: -57.504 where: short stacking energy: -35.597 Base-Backbone interact. energy: 0.590 local terms energy: -89.388693 where: bonds (distance) C4'-P energy: -29.114 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -22.785 flat angles P-C4'-P energy: -12.606 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: 1 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -136.772762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.772762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.772762 (E_RNA) where: Base-Base interactions energy: -50.559 where: short stacking energy: -43.984 Base-Backbone interact. energy: 0.039 local terms energy: -86.252580 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -18.660 flat angles P-C4'-P energy: -11.817 tors. eta vs tors. theta energy: -1.297 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: 4 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -485.099042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.099042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.099042 (E_RNA) where: Base-Base interactions energy: -325.223 where: short stacking energy: -141.867 Base-Backbone interact. energy: -2.207 local terms energy: -157.668701 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -33.920 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -39.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -473.566632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.566632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.566632 (E_RNA) where: Base-Base interactions energy: -317.970 where: short stacking energy: -145.774 Base-Backbone interact. energy: -0.160 local terms energy: -155.436596 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -34.682 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -41.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -469.345843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.345843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.345843 (E_RNA) where: Base-Base interactions energy: -318.699 where: short stacking energy: -132.480 Base-Backbone interact. energy: -0.325 local terms energy: -150.321193 where: bonds (distance) C4'-P energy: -31.104 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -40.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -445.171905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.171905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.171905 (E_RNA) where: Base-Base interactions energy: -290.232 where: short stacking energy: -139.775 Base-Backbone interact. energy: -1.846 local terms energy: -153.094661 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -46.912 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: 5, replica: 3 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -429.912550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.912550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.912550 (E_RNA) where: Base-Base interactions energy: -295.446 where: short stacking energy: -118.461 Base-Backbone interact. energy: -0.466 local terms energy: -134.000729 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -30.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -344.439142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.439142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.439142 (E_RNA) where: Base-Base interactions energy: -217.379 where: short stacking energy: -98.152 Base-Backbone interact. energy: -0.214 local terms energy: -126.846666 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -23.664 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: 2 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -347.834629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.834629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.834629 (E_RNA) where: Base-Base interactions energy: -216.196 where: short stacking energy: -105.001 Base-Backbone interact. energy: -0.624 local terms energy: -131.015397 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -30.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -300.057369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.057369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.057369 (E_RNA) where: Base-Base interactions energy: -190.052 where: short stacking energy: -84.483 Base-Backbone interact. energy: -0.370 local terms energy: -109.636270 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -12.352 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: 9, replica: 6 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -143.544598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.544598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.544598 (E_RNA) where: Base-Base interactions energy: -55.109 where: short stacking energy: -36.516 Base-Backbone interact. energy: -1.484 local terms energy: -86.951406 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: 9.668 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: 10, replica: 1 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -141.391809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.391809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.391809 (E_RNA) where: Base-Base interactions energy: -50.195 where: short stacking energy: -47.592 Base-Backbone interact. energy: 0.163 local terms energy: -91.360539 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -5.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -489.721122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.721122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.721122 (E_RNA) where: Base-Base interactions energy: -331.098 where: short stacking energy: -151.633 Base-Backbone interact. energy: -1.987 local terms energy: -156.635385 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -33.490 flat angles C4'-P-C4' energy: -34.969 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -38.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -489.442627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.442627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.442627 (E_RNA) where: Base-Base interactions energy: -336.508 where: short stacking energy: -148.888 Base-Backbone interact. energy: -0.193 local terms energy: -152.741856 where: bonds (distance) C4'-P energy: -30.761 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -36.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -452.219702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.219702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.219702 (E_RNA) where: Base-Base interactions energy: -301.420 where: short stacking energy: -129.447 Base-Backbone interact. energy: -0.209 local terms energy: -150.590474 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -44.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -448.456589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.456589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.456589 (E_RNA) where: Base-Base interactions energy: -296.056 where: short stacking energy: -139.640 Base-Backbone interact. energy: -0.734 local terms energy: -151.665773 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -41.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -440.890390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.890390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.890390 (E_RNA) where: Base-Base interactions energy: -305.324 where: short stacking energy: -131.840 Base-Backbone interact. energy: -0.292 local terms energy: -135.273925 where: bonds (distance) C4'-P energy: -31.409 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -31.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -369.349491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.349491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.349491 (E_RNA) where: Base-Base interactions energy: -235.563 where: short stacking energy: -118.760 Base-Backbone interact. energy: -0.247 local terms energy: -133.539211 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -32.575 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: 2 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -342.208442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.208442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.208442 (E_RNA) where: Base-Base interactions energy: -212.816 where: short stacking energy: -104.171 Base-Backbone interact. energy: -0.471 local terms energy: -128.921397 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -31.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -287.911183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.911183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.911183 (E_RNA) where: Base-Base interactions energy: -177.249 where: short stacking energy: -87.661 Base-Backbone interact. energy: -0.158 local terms energy: -110.504441 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -14.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -149.718768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.718768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.718768 (E_RNA) where: Base-Base interactions energy: -63.668 where: short stacking energy: -52.960 Base-Backbone interact. energy: 0.357 local terms energy: -86.407477 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -20.842 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -3.346 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: 10, replica: 6 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -134.230493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.230493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.230493 (E_RNA) where: Base-Base interactions energy: -49.310 where: short stacking energy: -37.370 Base-Backbone interact. energy: -1.073 local terms energy: -83.847332 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: 3.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -485.671643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.671643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.671643 (E_RNA) where: Base-Base interactions energy: -328.170 where: short stacking energy: -140.831 Base-Backbone interact. energy: -0.681 local terms energy: -156.820898 where: bonds (distance) C4'-P energy: -31.337 bonds (distance) P-C4' energy: -32.815 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -38.001 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: 10 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -471.690920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.690920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.690920 (E_RNA) where: Base-Base interactions energy: -311.290 where: short stacking energy: -145.524 Base-Backbone interact. energy: -0.783 local terms energy: -159.618448 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -29.616 tors. eta vs tors. theta energy: -38.441 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: 211 Temperature: 1.000000 Total energy: -469.529749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.529749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.529749 (E_RNA) where: Base-Base interactions energy: -313.616 where: short stacking energy: -143.059 Base-Backbone interact. energy: -0.091 local terms energy: -155.822874 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -31.984 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -45.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -447.211570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.211570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.211570 (E_RNA) where: Base-Base interactions energy: -299.714 where: short stacking energy: -136.561 Base-Backbone interact. energy: -0.352 local terms energy: -147.145777 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -41.021 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: 3 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -436.505872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.505872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.505872 (E_RNA) where: Base-Base interactions energy: -300.163 where: short stacking energy: -121.415 Base-Backbone interact. energy: -0.382 local terms energy: -135.960059 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -34.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -327.768809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.768809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.768809 (E_RNA) where: Base-Base interactions energy: -203.845 where: short stacking energy: -100.273 Base-Backbone interact. energy: -0.056 local terms energy: -123.867493 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -28.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -334.884122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.884122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.884122 (E_RNA) where: Base-Base interactions energy: -203.708 where: short stacking energy: -90.684 Base-Backbone interact. energy: -0.567 local terms energy: -130.609377 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -32.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -290.290019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.290019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.290019 (E_RNA) where: Base-Base interactions energy: -185.138 where: short stacking energy: -95.494 Base-Backbone interact. energy: -0.251 local terms energy: -104.900805 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -21.152 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -24.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -171.856926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.856926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.856926 (E_RNA) where: Base-Base interactions energy: -88.539 where: short stacking energy: -61.592 Base-Backbone interact. energy: 1.598 local terms energy: -84.916312 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -15.932 flat angles P-C4'-P energy: -14.497 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: 6 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -145.027048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.027048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.027048 (E_RNA) where: Base-Base interactions energy: -49.088 where: short stacking energy: -39.540 Base-Backbone interact. energy: -0.144 local terms energy: -95.794825 where: bonds (distance) C4'-P energy: -30.576 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -16.296 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: 10 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -485.445409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.445409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.445409 (E_RNA) where: Base-Base interactions energy: -345.792 where: short stacking energy: -145.998 Base-Backbone interact. energy: -0.205 local terms energy: -139.448946 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -33.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -479.307175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.307175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.307175 (E_RNA) where: Base-Base interactions energy: -320.053 where: short stacking energy: -134.454 Base-Backbone interact. energy: -0.346 local terms energy: -158.908216 where: bonds (distance) C4'-P energy: -31.179 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -38.736 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: 7 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -460.647496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.647496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.647496 (E_RNA) where: Base-Base interactions energy: -316.425 where: short stacking energy: -134.298 Base-Backbone interact. energy: -1.151 local terms energy: -143.071918 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -40.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -440.216476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.216476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.216476 (E_RNA) where: Base-Base interactions energy: -289.903 where: short stacking energy: -147.363 Base-Backbone interact. energy: -0.350 local terms energy: -149.963885 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -47.501 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: 5, replica: 3 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -433.266429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.266429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.266429 (E_RNA) where: Base-Base interactions energy: -288.082 where: short stacking energy: -120.995 Base-Backbone interact. energy: -0.485 local terms energy: -144.699259 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -34.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -334.567268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.567268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.567268 (E_RNA) where: Base-Base interactions energy: -199.120 where: short stacking energy: -98.942 Base-Backbone interact. energy: -0.061 local terms energy: -135.386792 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -29.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -331.054144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.054144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.054144 (E_RNA) where: Base-Base interactions energy: -218.794 where: short stacking energy: -99.072 Base-Backbone interact. energy: 0.226 local terms energy: -112.486720 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -25.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -296.055772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.055772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.055772 (E_RNA) where: Base-Base interactions energy: -184.725 where: short stacking energy: -92.878 Base-Backbone interact. energy: 0.679 local terms energy: -112.009335 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -22.889 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: 9, replica: 1 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -155.548376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.548376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.548376 (E_RNA) where: Base-Base interactions energy: -68.149 where: short stacking energy: -53.015 Base-Backbone interact. energy: -0.015 local terms energy: -87.383666 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -18.915 flat angles P-C4'-P energy: -11.275 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: 10, replica: 6 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -142.102433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.102433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.102433 (E_RNA) where: Base-Base interactions energy: -66.256 where: short stacking energy: -49.240 Base-Backbone interact. energy: -0.135 local terms energy: -75.710815 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: 7.346 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: 213 Temperature: 0.900000 Total energy: -485.220563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.220563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.220563 (E_RNA) where: Base-Base interactions energy: -327.139 where: short stacking energy: -143.739 Base-Backbone interact. energy: -0.760 local terms energy: -157.321195 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -39.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -464.583245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.583245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.583245 (E_RNA) where: Base-Base interactions energy: -307.712 where: short stacking energy: -141.044 Base-Backbone interact. energy: -0.418 local terms energy: -156.452897 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -45.080 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: 4 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -453.845511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.845511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.845511 (E_RNA) where: Base-Base interactions energy: -307.975 where: short stacking energy: -138.709 Base-Backbone interact. energy: -0.678 local terms energy: -145.193190 where: bonds (distance) C4'-P energy: -31.893 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -37.226 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: 3 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -457.018080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.018080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.018080 (E_RNA) where: Base-Base interactions energy: -311.811 where: short stacking energy: -125.715 Base-Backbone interact. energy: -0.500 local terms energy: -144.706901 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -38.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -420.415099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.415099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.415099 (E_RNA) where: Base-Base interactions energy: -272.276 where: short stacking energy: -137.759 Base-Backbone interact. energy: -0.408 local terms energy: -147.731007 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -43.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -317.366473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.366473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.366473 (E_RNA) where: Base-Base interactions energy: -208.734 where: short stacking energy: -94.160 Base-Backbone interact. energy: 1.163 local terms energy: -109.795296 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -18.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -325.232521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.232521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.232521 (E_RNA) where: Base-Base interactions energy: -201.478 where: short stacking energy: -104.412 Base-Backbone interact. energy: 3.784 local terms energy: -127.538586 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -24.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -281.047092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.047092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.047092 (E_RNA) where: Base-Base interactions energy: -169.826 where: short stacking energy: -77.691 Base-Backbone interact. energy: -0.555 local terms energy: -110.666616 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -9.679 tors. eta vs tors. theta energy: -23.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -138.017246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.017246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.017246 (E_RNA) where: Base-Base interactions energy: -37.260 where: short stacking energy: -21.228 Base-Backbone interact. energy: -0.594 local terms energy: -100.162956 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: 5.638 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: 6 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -151.679807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.679807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.679807 (E_RNA) where: Base-Base interactions energy: -62.266 where: short stacking energy: -45.304 Base-Backbone interact. energy: 0.312 local terms energy: -89.725682 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -9.552 tors. eta vs tors. theta energy: -5.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -473.269496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.269496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.269496 (E_RNA) where: Base-Base interactions energy: -331.575 where: short stacking energy: -140.569 Base-Backbone interact. energy: -0.380 local terms energy: -141.313670 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -38.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -475.904919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.904919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.904919 (E_RNA) where: Base-Base interactions energy: -327.593 where: short stacking energy: -153.696 Base-Backbone interact. energy: -0.272 local terms energy: -148.039519 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -42.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -463.660494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.660494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.660494 (E_RNA) where: Base-Base interactions energy: -314.448 where: short stacking energy: -133.980 Base-Backbone interact. energy: -0.941 local terms energy: -148.272275 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -37.234 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: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -451.493686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.493686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.493686 (E_RNA) where: Base-Base interactions energy: -306.355 where: short stacking energy: -124.726 Base-Backbone interact. energy: -0.801 local terms energy: -144.338495 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -33.993 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: 9 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -431.957166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.957166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.957166 (E_RNA) where: Base-Base interactions energy: -280.486 where: short stacking energy: -140.526 Base-Backbone interact. energy: -0.038 local terms energy: -151.433432 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -46.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -350.755352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.755352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.755352 (E_RNA) where: Base-Base interactions energy: -217.277 where: short stacking energy: -104.144 Base-Backbone interact. energy: -0.390 local terms energy: -133.088725 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -25.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -343.504638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.504638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.504638 (E_RNA) where: Base-Base interactions energy: -227.269 where: short stacking energy: -94.630 Base-Backbone interact. energy: -0.329 local terms energy: -115.907171 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -22.936 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -25.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -273.106011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.106011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.106011 (E_RNA) where: Base-Base interactions energy: -166.167 where: short stacking energy: -72.625 Base-Backbone interact. energy: -0.771 local terms energy: -106.168386 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -18.120 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: 9, replica: 6 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -147.335642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.335642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.335642 (E_RNA) where: Base-Base interactions energy: -61.430 where: short stacking energy: -47.811 Base-Backbone interact. energy: 1.491 local terms energy: -87.395960 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -9.497 tors. eta vs tors. theta energy: 1.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -136.451291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.451291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.451291 (E_RNA) where: Base-Base interactions energy: -45.942 where: short stacking energy: -39.558 Base-Backbone interact. energy: -0.783 local terms energy: -89.725719 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -21.659 flat angles P-C4'-P energy: -11.462 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: 10 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -481.309649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.309649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.309649 (E_RNA) where: Base-Base interactions energy: -327.306 where: short stacking energy: -143.312 Base-Backbone interact. energy: 2.069 local terms energy: -156.073404 where: bonds (distance) C4'-P energy: -30.783 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -39.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -475.501557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.501557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.501557 (E_RNA) where: Base-Base interactions energy: -323.752 where: short stacking energy: -142.842 Base-Backbone interact. energy: -0.370 local terms energy: -151.379083 where: bonds (distance) C4'-P energy: -32.771 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -39.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -464.174844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.174844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.174844 (E_RNA) where: Base-Base interactions energy: -314.255 where: short stacking energy: -132.039 Base-Backbone interact. energy: -0.537 local terms energy: -149.383008 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -32.444 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -39.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -461.630656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.630656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.630656 (E_RNA) where: Base-Base interactions energy: -297.109 where: short stacking energy: -157.560 Base-Backbone interact. energy: 0.038 local terms energy: -164.559530 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -36.109 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -47.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -458.619915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.619915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.619915 (E_RNA) where: Base-Base interactions energy: -318.940 where: short stacking energy: -134.472 Base-Backbone interact. energy: -0.457 local terms energy: -139.222636 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -36.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -348.181995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.181995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.181995 (E_RNA) where: Base-Base interactions energy: -227.951 where: short stacking energy: -105.874 Base-Backbone interact. energy: -0.287 local terms energy: -119.943553 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -21.485 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -27.464 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: 2 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -312.178647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.178647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.178647 (E_RNA) where: Base-Base interactions energy: -205.146 where: short stacking energy: -101.387 Base-Backbone interact. energy: -0.126 local terms energy: -106.906489 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -18.894 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -23.802 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: 8, replica: 5 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -288.144097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.144097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.144097 (E_RNA) where: Base-Base interactions energy: -182.850 where: short stacking energy: -82.006 Base-Backbone interact. energy: -0.233 local terms energy: -105.061041 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -18.464 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -19.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -156.054067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.054067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.054067 (E_RNA) where: Base-Base interactions energy: -53.509 where: short stacking energy: -25.746 Base-Backbone interact. energy: -0.698 local terms energy: -101.846559 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -19.827 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: 10, replica: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -127.676288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.676288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.676288 (E_RNA) where: Base-Base interactions energy: -53.865 where: short stacking energy: -49.219 Base-Backbone interact. energy: -0.146 local terms energy: -73.665354 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -17.154 flat angles P-C4'-P energy: -9.183 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: 1, replica: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -484.586613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.586613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.586613 (E_RNA) where: Base-Base interactions energy: -325.179 where: short stacking energy: -139.634 Base-Backbone interact. energy: -0.385 local terms energy: -159.021828 where: bonds (distance) C4'-P energy: -28.443 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -43.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -470.556209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.556209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.556209 (E_RNA) where: Base-Base interactions energy: -322.361 where: short stacking energy: -136.825 Base-Backbone interact. energy: 0.532 local terms energy: -148.726529 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -41.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -458.838897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.838897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.838897 (E_RNA) where: Base-Base interactions energy: -311.977 where: short stacking energy: -137.837 Base-Backbone interact. energy: -0.490 local terms energy: -146.371900 where: bonds (distance) C4'-P energy: -32.811 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -43.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -439.840337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.840337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.840337 (E_RNA) where: Base-Base interactions energy: -280.950 where: short stacking energy: -141.007 Base-Backbone interact. energy: -0.054 local terms energy: -158.835680 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -46.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -465.784135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.784135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.784135 (E_RNA) where: Base-Base interactions energy: -315.624 where: short stacking energy: -131.513 Base-Backbone interact. energy: 0.698 local terms energy: -150.858423 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -37.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -324.546126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.546126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.546126 (E_RNA) where: Base-Base interactions energy: -194.065 where: short stacking energy: -97.826 Base-Backbone interact. energy: 2.046 local terms energy: -132.526968 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -29.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -305.511466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.511466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.511466 (E_RNA) where: Base-Base interactions energy: -176.758 where: short stacking energy: -79.964 Base-Backbone interact. energy: -0.366 local terms energy: -128.388009 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -32.899 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -18.195 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: 8, replica: 2 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -304.074291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.074291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.074291 (E_RNA) where: Base-Base interactions energy: -186.685 where: short stacking energy: -86.092 Base-Backbone interact. energy: 0.045 local terms energy: -117.434953 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -32.593 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -18.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -138.111480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.111480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.111480 (E_RNA) where: Base-Base interactions energy: -54.747 where: short stacking energy: -42.785 Base-Backbone interact. energy: -0.263 local terms energy: -83.101403 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -12.185 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: 6 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -133.928256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.928256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.928256 (E_RNA) where: Base-Base interactions energy: -35.442 where: short stacking energy: -30.294 Base-Backbone interact. energy: -0.683 local terms energy: -97.802707 where: bonds (distance) C4'-P energy: -30.212 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -20.365 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: 1, replica: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -498.389711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.389711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.389711 (E_RNA) where: Base-Base interactions energy: -344.987 where: short stacking energy: -155.716 Base-Backbone interact. energy: -0.171 local terms energy: -153.231294 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -47.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -463.308615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.308615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.308615 (E_RNA) where: Base-Base interactions energy: -308.902 where: short stacking energy: -134.920 Base-Backbone interact. energy: -0.815 local terms energy: -153.590890 where: bonds (distance) C4'-P energy: -31.851 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -39.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -452.385248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.385248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.385248 (E_RNA) where: Base-Base interactions energy: -306.007 where: short stacking energy: -135.734 Base-Backbone interact. energy: -0.016 local terms energy: -146.361589 where: bonds (distance) C4'-P energy: -31.801 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -41.473 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: 4, replica: 4 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -447.668367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.668367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.668367 (E_RNA) where: Base-Base interactions energy: -299.634 where: short stacking energy: -124.696 Base-Backbone interact. energy: -0.897 local terms energy: -147.137141 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -33.651 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: 9 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -443.491429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.491429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.491429 (E_RNA) where: Base-Base interactions energy: -289.621 where: short stacking energy: -139.676 Base-Backbone interact. energy: -0.578 local terms energy: -153.292718 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -41.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -352.153886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.153886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.153886 (E_RNA) where: Base-Base interactions energy: -217.755 where: short stacking energy: -105.589 Base-Backbone interact. energy: -0.121 local terms energy: -134.278163 where: bonds (distance) C4'-P energy: -29.362 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -28.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -307.196039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.196039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.196039 (E_RNA) where: Base-Base interactions energy: -193.180 where: short stacking energy: -91.763 Base-Backbone interact. energy: -0.905 local terms energy: -113.110937 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -22.074 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -20.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -294.857867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.857867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.857867 (E_RNA) where: Base-Base interactions energy: -189.846 where: short stacking energy: -86.685 Base-Backbone interact. energy: -0.814 local terms energy: -104.198088 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -21.193 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -19.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -153.001986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.001986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.001986 (E_RNA) where: Base-Base interactions energy: -52.486 where: short stacking energy: -52.497 Base-Backbone interact. energy: 1.337 local terms energy: -101.853421 where: bonds (distance) C4'-P energy: -32.376 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -19.852 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -4.883 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: 6 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -130.208923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.208923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.208923 (E_RNA) where: Base-Base interactions energy: -45.508 where: short stacking energy: -35.232 Base-Backbone interact. energy: -1.190 local terms energy: -83.510254 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -16.132 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -1.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -492.125698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.125698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.125698 (E_RNA) where: Base-Base interactions energy: -330.696 where: short stacking energy: -145.172 Base-Backbone interact. energy: -0.108 local terms energy: -161.322225 where: bonds (distance) C4'-P energy: -32.836 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -42.939 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: 3 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -470.881191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.881191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.881191 (E_RNA) where: Base-Base interactions energy: -317.686 where: short stacking energy: -143.049 Base-Backbone interact. energy: -0.176 local terms energy: -153.019913 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -41.961 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: 10 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -463.244934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.244934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.244934 (E_RNA) where: Base-Base interactions energy: -309.126 where: short stacking energy: -136.418 Base-Backbone interact. energy: 0.980 local terms energy: -155.099874 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -41.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -458.468716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.468716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.468716 (E_RNA) where: Base-Base interactions energy: -317.703 where: short stacking energy: -139.096 Base-Backbone interact. energy: -1.683 local terms energy: -139.082515 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -40.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -435.248380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.248380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.248380 (E_RNA) where: Base-Base interactions energy: -279.518 where: short stacking energy: -126.037 Base-Backbone interact. energy: -0.320 local terms energy: -155.409516 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -35.703 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -44.457 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: 6, replica: 8 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -326.516117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.516117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.516117 (E_RNA) where: Base-Base interactions energy: -200.654 where: short stacking energy: -87.736 Base-Backbone interact. energy: 1.544 local terms energy: -127.406354 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -16.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -326.090518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.090518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.090518 (E_RNA) where: Base-Base interactions energy: -208.325 where: short stacking energy: -96.786 Base-Backbone interact. energy: -0.228 local terms energy: -117.537757 where: bonds (distance) C4'-P energy: -29.619 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -18.259 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -27.808 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: 5 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -277.508481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.508481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.508481 (E_RNA) where: Base-Base interactions energy: -170.915 where: short stacking energy: -79.536 Base-Backbone interact. energy: -1.644 local terms energy: -104.949234 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -13.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -166.484913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.484913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.484913 (E_RNA) where: Base-Base interactions energy: -60.304 where: short stacking energy: -47.584 Base-Backbone interact. energy: 0.243 local terms energy: -106.423742 where: bonds (distance) C4'-P energy: -30.070 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -5.974 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: 1 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -133.645047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.645047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.645047 (E_RNA) where: Base-Base interactions energy: -37.848 where: short stacking energy: -37.583 Base-Backbone interact. energy: 3.168 local terms energy: -98.965205 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: 0.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -487.983336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.983336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.983336 (E_RNA) where: Base-Base interactions energy: -320.167 where: short stacking energy: -136.667 Base-Backbone interact. energy: -0.217 local terms energy: -167.599380 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -32.780 flat angles C4'-P-C4' energy: -36.046 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -45.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -468.629899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.629899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.629899 (E_RNA) where: Base-Base interactions energy: -315.857 where: short stacking energy: -131.786 Base-Backbone interact. energy: 0.121 local terms energy: -152.893726 where: bonds (distance) C4'-P energy: -33.056 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -39.750 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: 3 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -464.300284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.300284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.300284 (E_RNA) where: Base-Base interactions energy: -325.368 where: short stacking energy: -144.398 Base-Backbone interact. energy: -0.632 local terms energy: -138.301058 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -19.491 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -44.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -454.165850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.165850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.165850 (E_RNA) where: Base-Base interactions energy: -303.950 where: short stacking energy: -134.179 Base-Backbone interact. energy: -0.348 local terms energy: -149.868050 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -36.481 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: 9 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -435.901370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.901370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.901370 (E_RNA) where: Base-Base interactions energy: -286.815 where: short stacking energy: -138.402 Base-Backbone interact. energy: -0.466 local terms energy: -148.620285 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -43.009 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: 2 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -339.691239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.691239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.691239 (E_RNA) where: Base-Base interactions energy: -216.834 where: short stacking energy: -91.015 Base-Backbone interact. energy: -0.368 local terms energy: -122.488723 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -22.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -334.079307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.079307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.079307 (E_RNA) where: Base-Base interactions energy: -203.993 where: short stacking energy: -98.414 Base-Backbone interact. energy: -1.300 local terms energy: -128.785812 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -20.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -266.342335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.342335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.342335 (E_RNA) where: Base-Base interactions energy: -164.024 where: short stacking energy: -77.150 Base-Backbone interact. energy: -0.455 local terms energy: -101.862647 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -15.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -143.295553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.295553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.295553 (E_RNA) where: Base-Base interactions energy: -59.432 where: short stacking energy: -54.869 Base-Backbone interact. energy: -0.091 local terms energy: -83.772265 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -9.461 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: 10, replica: 1 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -149.301417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.301417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.301417 (E_RNA) where: Base-Base interactions energy: -53.176 where: short stacking energy: -49.083 Base-Backbone interact. energy: 0.133 local terms energy: -96.258385 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -22.310 flat angles P-C4'-P energy: -18.487 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: 1, replica: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -489.105207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.105207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.105207 (E_RNA) where: Base-Base interactions energy: -337.161 where: short stacking energy: -150.923 Base-Backbone interact. energy: -0.236 local terms energy: -151.708934 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -42.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -468.032507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.032507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.032507 (E_RNA) where: Base-Base interactions energy: -323.238 where: short stacking energy: -128.658 Base-Backbone interact. energy: -0.032 local terms energy: -144.762999 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -35.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -463.312721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.312721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.312721 (E_RNA) where: Base-Base interactions energy: -314.546 where: short stacking energy: -141.393 Base-Backbone interact. energy: -0.037 local terms energy: -148.730032 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -43.228 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: 4 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -450.336563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.336563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.336563 (E_RNA) where: Base-Base interactions energy: -308.388 where: short stacking energy: -129.087 Base-Backbone interact. energy: -0.636 local terms energy: -141.312825 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -36.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -409.377434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.377434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.377434 (E_RNA) where: Base-Base interactions energy: -265.464 where: short stacking energy: -128.605 Base-Backbone interact. energy: -0.303 local terms energy: -143.610721 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -40.751 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: 220 Temperature: 1.150000 Total energy: -368.556522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.556522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.556522 (E_RNA) where: Base-Base interactions energy: -234.137 where: short stacking energy: -100.269 Base-Backbone interact. energy: -2.070 local terms energy: -132.349278 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -28.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -355.857606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.857606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.857606 (E_RNA) where: Base-Base interactions energy: -225.992 where: short stacking energy: -103.561 Base-Backbone interact. energy: -1.141 local terms energy: -128.724635 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -34.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -261.045366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.045366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.045366 (E_RNA) where: Base-Base interactions energy: -142.572 where: short stacking energy: -71.522 Base-Backbone interact. energy: -0.445 local terms energy: -118.028844 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -17.799 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: 1 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -152.340025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.340025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.340025 (E_RNA) where: Base-Base interactions energy: -64.977 where: short stacking energy: -62.949 Base-Backbone interact. energy: 3.490 local terms energy: -90.852695 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -17.903 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -5.943 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: 10, replica: 6 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -141.476918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.476918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.476918 (E_RNA) where: Base-Base interactions energy: -47.713 where: short stacking energy: -43.579 Base-Backbone interact. energy: -0.889 local terms energy: -92.875105 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -17.319 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -7.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -496.850950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.850950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.850950 (E_RNA) where: Base-Base interactions energy: -334.923 where: short stacking energy: -146.663 Base-Backbone interact. energy: -1.522 local terms energy: -160.405588 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -44.937 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: 2, replica: 3 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -474.551447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.551447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.551447 (E_RNA) where: Base-Base interactions energy: -312.841 where: short stacking energy: -139.994 Base-Backbone interact. energy: -0.153 local terms energy: -161.556979 where: bonds (distance) C4'-P energy: -30.356 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -45.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -457.265489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.265489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.265489 (E_RNA) where: Base-Base interactions energy: -305.684 where: short stacking energy: -132.492 Base-Backbone interact. energy: -0.382 local terms energy: -151.198784 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -35.717 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -34.533 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: 4, replica: 4 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -446.808271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.808271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.808271 (E_RNA) where: Base-Base interactions energy: -303.349 where: short stacking energy: -137.381 Base-Backbone interact. energy: -2.602 local terms energy: -140.857257 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -39.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -420.440597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.440597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.440597 (E_RNA) where: Base-Base interactions energy: -272.386 where: short stacking energy: -137.629 Base-Backbone interact. energy: -0.113 local terms energy: -147.942362 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -41.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -344.184153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.184153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.184153 (E_RNA) where: Base-Base interactions energy: -231.311 where: short stacking energy: -107.803 Base-Backbone interact. energy: -0.269 local terms energy: -112.604225 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -30.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -337.774288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.774288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.774288 (E_RNA) where: Base-Base interactions energy: -203.958 where: short stacking energy: -106.319 Base-Backbone interact. energy: -0.303 local terms energy: -133.514095 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -37.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -263.462583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.462583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.462583 (E_RNA) where: Base-Base interactions energy: -158.860 where: short stacking energy: -81.333 Base-Backbone interact. energy: -0.749 local terms energy: -103.853534 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -18.991 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -13.509 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: 1 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -148.802967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.802967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.802967 (E_RNA) where: Base-Base interactions energy: -56.038 where: short stacking energy: -52.285 Base-Backbone interact. energy: -0.285 local terms energy: -92.480010 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -21.206 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: 6 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -141.541699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.541699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.541699 (E_RNA) where: Base-Base interactions energy: -56.096 where: short stacking energy: -48.807 Base-Backbone interact. energy: -0.871 local terms energy: -84.574178 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -4.039 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: 3 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -488.772782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.772782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.772782 (E_RNA) where: Base-Base interactions energy: -322.568 where: short stacking energy: -140.567 Base-Backbone interact. energy: -0.631 local terms energy: -165.573838 where: bonds (distance) C4'-P energy: -31.888 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -44.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -483.433670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.433670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.433670 (E_RNA) where: Base-Base interactions energy: -324.633 where: short stacking energy: -153.664 Base-Backbone interact. energy: -0.185 local terms energy: -158.615819 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -47.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -459.924829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.924829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.924829 (E_RNA) where: Base-Base interactions energy: -314.549 where: short stacking energy: -137.740 Base-Backbone interact. energy: 0.039 local terms energy: -145.414621 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -37.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -428.301675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.301675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.301675 (E_RNA) where: Base-Base interactions energy: -284.651 where: short stacking energy: -124.496 Base-Backbone interact. energy: -0.279 local terms energy: -143.371421 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -30.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -352.672290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.672290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.672290 (E_RNA) where: Base-Base interactions energy: -214.279 where: short stacking energy: -103.743 Base-Backbone interact. energy: 0.622 local terms energy: -139.014691 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -33.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -399.502873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.502873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.502873 (E_RNA) where: Base-Base interactions energy: -252.180 where: short stacking energy: -125.750 Base-Backbone interact. energy: -1.019 local terms energy: -146.303648 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -39.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -329.323470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.323470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.323470 (E_RNA) where: Base-Base interactions energy: -212.421 where: short stacking energy: -105.896 Base-Backbone interact. energy: -0.620 local terms energy: -116.282865 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -18.297 flat angles P-C4'-P energy: -8.200 tors. eta vs tors. theta energy: -31.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -291.207985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.207985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.207985 (E_RNA) where: Base-Base interactions energy: -175.061 where: short stacking energy: -80.745 Base-Backbone interact. energy: -0.368 local terms energy: -115.779457 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -18.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -151.762475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.762475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.762475 (E_RNA) where: Base-Base interactions energy: -57.419 where: short stacking energy: -57.082 Base-Backbone interact. energy: -0.201 local terms energy: -94.143257 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -22.878 flat angles P-C4'-P energy: -17.517 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: 10, replica: 6 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -133.258888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.258888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.258888 (E_RNA) where: Base-Base interactions energy: -59.714 where: short stacking energy: -40.925 Base-Backbone interact. energy: 0.328 local terms energy: -73.872738 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -13.712 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: 2.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -484.513151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.513151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.513151 (E_RNA) where: Base-Base interactions energy: -321.209 where: short stacking energy: -143.504 Base-Backbone interact. energy: -0.381 local terms energy: -162.922795 where: bonds (distance) C4'-P energy: -31.349 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -44.892 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: 10 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -474.530140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.530140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.530140 (E_RNA) where: Base-Base interactions energy: -326.043 where: short stacking energy: -132.569 Base-Backbone interact. energy: -0.399 local terms energy: -148.088184 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -37.439 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: 7 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -472.241080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.241080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.241080 (E_RNA) where: Base-Base interactions energy: -318.008 where: short stacking energy: -144.883 Base-Backbone interact. energy: -0.100 local terms energy: -154.133206 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -46.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -423.735850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.735850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.735850 (E_RNA) where: Base-Base interactions energy: -282.591 where: short stacking energy: -127.359 Base-Backbone interact. energy: -0.209 local terms energy: -140.935144 where: bonds (distance) C4'-P energy: -31.940 bonds (distance) P-C4' energy: -31.886 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -33.844 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: 8 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -371.190593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.190593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.190593 (E_RNA) where: Base-Base interactions energy: -242.073 where: short stacking energy: -109.418 Base-Backbone interact. energy: -0.618 local terms energy: -128.499869 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -29.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -427.593423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.593423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.593423 (E_RNA) where: Base-Base interactions energy: -285.397 where: short stacking energy: -133.005 Base-Backbone interact. energy: 0.501 local terms energy: -142.697684 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -43.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -305.429675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.429675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.429675 (E_RNA) where: Base-Base interactions energy: -204.541 where: short stacking energy: -104.113 Base-Backbone interact. energy: -1.551 local terms energy: -99.337284 where: bonds (distance) C4'-P energy: -16.474 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -17.364 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -22.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -298.478967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.478967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.478967 (E_RNA) where: Base-Base interactions energy: -182.125 where: short stacking energy: -98.606 Base-Backbone interact. energy: -0.455 local terms energy: -115.899169 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -24.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -158.454016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.454016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.454016 (E_RNA) where: Base-Base interactions energy: -68.356 where: short stacking energy: -49.517 Base-Backbone interact. energy: -0.340 local terms energy: -89.758502 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: 2.045 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: 10, replica: 6 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -197.582264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.582264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.582264 (E_RNA) where: Base-Base interactions energy: -97.269 where: short stacking energy: -60.420 Base-Backbone interact. energy: -0.156 local terms energy: -100.157223 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -7.300 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: 1, replica: 10 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -472.345728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.345728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.345728 (E_RNA) where: Base-Base interactions energy: -313.551 where: short stacking energy: -147.263 Base-Backbone interact. energy: -0.015 local terms energy: -158.779916 where: bonds (distance) C4'-P energy: -32.479 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -41.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -471.007443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.007443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.007443 (E_RNA) where: Base-Base interactions energy: -318.547 where: short stacking energy: -142.469 Base-Backbone interact. energy: -0.015 local terms energy: -152.445370 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -44.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -449.770368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.770368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.770368 (E_RNA) where: Base-Base interactions energy: -309.689 where: short stacking energy: -132.490 Base-Backbone interact. energy: 0.180 local terms energy: -140.261696 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -38.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -427.601628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.601628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.601628 (E_RNA) where: Base-Base interactions energy: -283.382 where: short stacking energy: -129.254 Base-Backbone interact. energy: -0.399 local terms energy: -143.820291 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -34.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -419.472943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.472943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.472943 (E_RNA) where: Base-Base interactions energy: -270.761 where: short stacking energy: -138.158 Base-Backbone interact. energy: -1.338 local terms energy: -147.373874 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -38.257 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: 8 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -385.956173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.956173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.956173 (E_RNA) where: Base-Base interactions energy: -261.637 where: short stacking energy: -112.378 Base-Backbone interact. energy: -0.738 local terms energy: -123.581745 where: bonds (distance) C4'-P energy: -12.678 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -31.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -328.512754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.512754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.512754 (E_RNA) where: Base-Base interactions energy: -210.145 where: short stacking energy: -104.591 Base-Backbone interact. energy: -0.049 local terms energy: -118.318837 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -26.155 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: 8, replica: 2 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -313.910626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.910626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.910626 (E_RNA) where: Base-Base interactions energy: -198.143 where: short stacking energy: -104.347 Base-Backbone interact. energy: 0.404 local terms energy: -116.171770 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -27.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -164.638231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.638231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.638231 (E_RNA) where: Base-Base interactions energy: -68.424 where: short stacking energy: -46.303 Base-Backbone interact. energy: -0.350 local terms energy: -95.863610 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -11.876 tors. eta vs tors. theta energy: -2.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -156.818845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.818845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.818845 (E_RNA) where: Base-Base interactions energy: -64.805 where: short stacking energy: -57.655 Base-Backbone interact. energy: -0.313 local terms energy: -91.701110 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -22.095 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -8.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -478.394038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.394038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.394038 (E_RNA) where: Base-Base interactions energy: -329.631 where: short stacking energy: -136.338 Base-Backbone interact. energy: 0.530 local terms energy: -149.292570 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -41.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -460.970616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.970616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.970616 (E_RNA) where: Base-Base interactions energy: -310.741 where: short stacking energy: -141.336 Base-Backbone interact. energy: -0.177 local terms energy: -150.052298 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -32.278 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -43.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -464.467914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.467914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.467914 (E_RNA) where: Base-Base interactions energy: -313.988 where: short stacking energy: -143.880 Base-Backbone interact. energy: -0.569 local terms energy: -149.911290 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -44.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -430.454153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.454153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.454153 (E_RNA) where: Base-Base interactions energy: -278.588 where: short stacking energy: -142.509 Base-Backbone interact. energy: 0.325 local terms energy: -152.190578 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -43.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -400.346992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.346992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.346992 (E_RNA) where: Base-Base interactions energy: -270.573 where: short stacking energy: -115.743 Base-Backbone interact. energy: -0.502 local terms energy: -129.271640 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -26.467 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: 8 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -387.217018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.217018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.217018 (E_RNA) where: Base-Base interactions energy: -257.651 where: short stacking energy: -106.309 Base-Backbone interact. energy: -0.341 local terms energy: -129.225439 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -30.630 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: 5 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -336.565638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.565638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.565638 (E_RNA) where: Base-Base interactions energy: -215.771 where: short stacking energy: -113.395 Base-Backbone interact. energy: -0.862 local terms energy: -119.933128 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -27.858 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: 8, replica: 2 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -344.972539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.972539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.972539 (E_RNA) where: Base-Base interactions energy: -229.681 where: short stacking energy: -101.311 Base-Backbone interact. energy: -0.861 local terms energy: -114.430388 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -7.559 tors. eta vs tors. theta energy: -27.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -154.802336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.802336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.802336 (E_RNA) where: Base-Base interactions energy: -65.650 where: short stacking energy: -53.514 Base-Backbone interact. energy: -0.048 local terms energy: -89.105256 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -16.014 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: 10, replica: 1 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -149.234697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.234697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.234697 (E_RNA) where: Base-Base interactions energy: -49.437 where: short stacking energy: -46.029 Base-Backbone interact. energy: -0.253 local terms energy: -99.544450 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -21.483 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -8.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -479.302840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.302840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.302840 (E_RNA) where: Base-Base interactions energy: -323.910 where: short stacking energy: -133.329 Base-Backbone interact. energy: -0.252 local terms energy: -155.140815 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -36.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -465.760505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.760505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.760505 (E_RNA) where: Base-Base interactions energy: -316.128 where: short stacking energy: -131.278 Base-Backbone interact. energy: -0.414 local terms energy: -149.218369 where: bonds (distance) C4'-P energy: -29.089 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -40.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -451.351377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.351377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.351377 (E_RNA) where: Base-Base interactions energy: -287.866 where: short stacking energy: -153.254 Base-Backbone interact. energy: -0.065 local terms energy: -163.420392 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -35.787 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -51.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -469.850233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.850233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.850233 (E_RNA) where: Base-Base interactions energy: -319.756 where: short stacking energy: -135.316 Base-Backbone interact. energy: -0.193 local terms energy: -149.901594 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -45.271 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: 5, replica: 8 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -395.188718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.188718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.188718 (E_RNA) where: Base-Base interactions energy: -264.808 where: short stacking energy: -123.516 Base-Backbone interact. energy: -0.382 local terms energy: -129.999063 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -34.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -420.346953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.346953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.346953 (E_RNA) where: Base-Base interactions energy: -287.254 where: short stacking energy: -125.814 Base-Backbone interact. energy: -0.519 local terms energy: -132.573518 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -34.508 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: 2 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -341.200778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.200778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.200778 (E_RNA) where: Base-Base interactions energy: -210.013 where: short stacking energy: -95.700 Base-Backbone interact. energy: 1.168 local terms energy: -132.356041 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -26.845 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: 8, replica: 5 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -299.318495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.318495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.318495 (E_RNA) where: Base-Base interactions energy: -180.234 where: short stacking energy: -86.321 Base-Backbone interact. energy: 1.095 local terms energy: -120.178884 where: bonds (distance) C4'-P energy: -32.103 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -17.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -165.637461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.637461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.637461 (E_RNA) where: Base-Base interactions energy: -70.276 where: short stacking energy: -70.276 Base-Backbone interact. energy: 1.067 local terms energy: -96.428358 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -14.112 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: 10, replica: 6 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -130.193900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.193900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.193900 (E_RNA) where: Base-Base interactions energy: -56.354 where: short stacking energy: -37.042 Base-Backbone interact. energy: -0.807 local terms energy: -73.033837 where: bonds (distance) C4'-P energy: -12.078 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -16.236 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: 1, replica: 10 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -481.728064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.728064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.728064 (E_RNA) where: Base-Base interactions energy: -318.957 where: short stacking energy: -138.984 Base-Backbone interact. energy: -1.091 local terms energy: -161.680427 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -33.935 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -43.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -464.697490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.697490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.697490 (E_RNA) where: Base-Base interactions energy: -307.884 where: short stacking energy: -157.832 Base-Backbone interact. energy: -0.116 local terms energy: -156.697216 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -32.929 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -48.242 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: 3 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -464.287469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.287469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.287469 (E_RNA) where: Base-Base interactions energy: -320.941 where: short stacking energy: -134.502 Base-Backbone interact. energy: 0.347 local terms energy: -143.693716 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -38.133 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: 7 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -448.764519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.764519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.764519 (E_RNA) where: Base-Base interactions energy: -301.697 where: short stacking energy: -137.649 Base-Backbone interact. energy: 0.714 local terms energy: -147.781087 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -43.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -384.454835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.454835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.454835 (E_RNA) where: Base-Base interactions energy: -255.542 where: short stacking energy: -103.965 Base-Backbone interact. energy: -0.602 local terms energy: -128.310514 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -30.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -408.980631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.980631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.980631 (E_RNA) where: Base-Base interactions energy: -279.027 where: short stacking energy: -127.989 Base-Backbone interact. energy: -0.315 local terms energy: -129.638775 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -32.319 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: 7, replica: 2 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -344.487137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.487137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.487137 (E_RNA) where: Base-Base interactions energy: -225.269 where: short stacking energy: -102.239 Base-Backbone interact. energy: 0.619 local terms energy: -119.837227 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -23.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -305.201069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.201069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.201069 (E_RNA) where: Base-Base interactions energy: -191.827 where: short stacking energy: -92.386 Base-Backbone interact. energy: -0.273 local terms energy: -113.101180 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -22.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -149.489865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.489865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.489865 (E_RNA) where: Base-Base interactions energy: -53.851 where: short stacking energy: -51.916 Base-Backbone interact. energy: -0.590 local terms energy: -95.048874 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -2.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -142.236406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.236406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.236406 (E_RNA) where: Base-Base interactions energy: -43.735 where: short stacking energy: -27.551 Base-Backbone interact. energy: -0.920 local terms energy: -97.581825 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -13.443 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: 10 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -474.705807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.705807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.705807 (E_RNA) where: Base-Base interactions energy: -322.828 where: short stacking energy: -149.459 Base-Backbone interact. energy: -0.228 local terms energy: -151.650221 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -39.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -462.023031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.023031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.023031 (E_RNA) where: Base-Base interactions energy: -290.594 where: short stacking energy: -149.759 Base-Backbone interact. energy: -0.049 local terms energy: -171.380464 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -36.602 flat angles C4'-P-C4' energy: -35.247 flat angles P-C4'-P energy: -27.791 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -452.845138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.845138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.845138 (E_RNA) where: Base-Base interactions energy: -301.549 where: short stacking energy: -135.739 Base-Backbone interact. energy: -0.163 local terms energy: -151.132429 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -42.034 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: 3 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -443.062835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.062835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.062835 (E_RNA) where: Base-Base interactions energy: -294.205 where: short stacking energy: -123.363 Base-Backbone interact. energy: -1.085 local terms energy: -147.772850 where: bonds (distance) C4'-P energy: -31.912 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -40.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -395.572358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.572358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.572358 (E_RNA) where: Base-Base interactions energy: -277.634 where: short stacking energy: -113.428 Base-Backbone interact. energy: 0.110 local terms energy: -118.048161 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -18.848 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -28.852 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: 8 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -347.979639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.979639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.979639 (E_RNA) where: Base-Base interactions energy: -219.742 where: short stacking energy: -96.718 Base-Backbone interact. energy: -0.294 local terms energy: -127.943877 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -29.034 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: 7, replica: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -342.009208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.009208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.009208 (E_RNA) where: Base-Base interactions energy: -215.672 where: short stacking energy: -107.098 Base-Backbone interact. energy: -0.385 local terms energy: -125.953037 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -23.158 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: 2 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -325.212484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.212484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.212484 (E_RNA) where: Base-Base interactions energy: -192.692 where: short stacking energy: -87.879 Base-Backbone interact. energy: 0.484 local terms energy: -133.004011 where: bonds (distance) C4'-P energy: -29.855 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -32.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -147.424289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.424289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.424289 (E_RNA) where: Base-Base interactions energy: -53.257 where: short stacking energy: -38.087 Base-Backbone interact. energy: 2.307 local terms energy: -96.473822 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -2.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -141.065802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.065802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.065802 (E_RNA) where: Base-Base interactions energy: -49.150 where: short stacking energy: -35.113 Base-Backbone interact. energy: 0.425 local terms energy: -92.340999 where: bonds (distance) C4'-P energy: -31.871 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -22.075 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: -4.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -478.631943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.631943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.631943 (E_RNA) where: Base-Base interactions energy: -325.984 where: short stacking energy: -139.894 Base-Backbone interact. energy: -0.445 local terms energy: -152.202412 where: bonds (distance) C4'-P energy: -32.251 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -40.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -458.066498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.066498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.066498 (E_RNA) where: Base-Base interactions energy: -314.529 where: short stacking energy: -146.403 Base-Backbone interact. energy: -0.293 local terms energy: -143.244376 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -42.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -454.238572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.238572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.238572 (E_RNA) where: Base-Base interactions energy: -301.126 where: short stacking energy: -160.894 Base-Backbone interact. energy: -0.027 local terms energy: -153.085553 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -33.483 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -45.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -440.429784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.429784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.429784 (E_RNA) where: Base-Base interactions energy: -302.263 where: short stacking energy: -127.672 Base-Backbone interact. energy: 0.479 local terms energy: -138.646556 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -34.524 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: 229 Temperature: 1.100000 Total energy: -390.914134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.914134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.914134 (E_RNA) where: Base-Base interactions energy: -255.374 where: short stacking energy: -134.715 Base-Backbone interact. energy: -0.006 local terms energy: -135.533563 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -34.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -360.019114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.019114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.019114 (E_RNA) where: Base-Base interactions energy: -224.180 where: short stacking energy: -107.667 Base-Backbone interact. energy: 1.090 local terms energy: -136.929325 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -33.173 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: 5 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -326.686601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.686601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.686601 (E_RNA) where: Base-Base interactions energy: -199.345 where: short stacking energy: -96.801 Base-Backbone interact. energy: -0.030 local terms energy: -127.310874 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -28.727 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: 2 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -308.604321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.604321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.604321 (E_RNA) where: Base-Base interactions energy: -203.380 where: short stacking energy: -89.657 Base-Backbone interact. energy: 0.582 local terms energy: -105.806552 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -22.920 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -20.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -144.519096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.519096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.519096 (E_RNA) where: Base-Base interactions energy: -74.810 where: short stacking energy: -53.954 Base-Backbone interact. energy: 5.501 local terms energy: -75.209793 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -9.312 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: 1 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -147.436679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.436679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.436679 (E_RNA) where: Base-Base interactions energy: -62.015 where: short stacking energy: -47.022 Base-Backbone interact. energy: 0.572 local terms energy: -85.993455 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -16.758 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: -10.176 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: 7 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -492.894066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.894066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.894066 (E_RNA) where: Base-Base interactions energy: -328.320 where: short stacking energy: -152.254 Base-Backbone interact. energy: -0.094 local terms energy: -164.480352 where: bonds (distance) C4'-P energy: -30.340 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -47.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -465.805762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.805762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.805762 (E_RNA) where: Base-Base interactions energy: -310.281 where: short stacking energy: -142.246 Base-Backbone interact. energy: 1.600 local terms energy: -157.125034 where: bonds (distance) C4'-P energy: -29.073 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -42.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -433.356549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.356549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.356549 (E_RNA) where: Base-Base interactions energy: -290.618 where: short stacking energy: -116.194 Base-Backbone interact. energy: -0.196 local terms energy: -142.542525 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -35.609 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: 9 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -451.637725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.637725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.637725 (E_RNA) where: Base-Base interactions energy: -295.793 where: short stacking energy: -152.248 Base-Backbone interact. energy: -0.012 local terms energy: -155.832296 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -31.025 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -47.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -430.536185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.536185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.536185 (E_RNA) where: Base-Base interactions energy: -280.427 where: short stacking energy: -129.815 Base-Backbone interact. energy: -0.381 local terms energy: -149.728406 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -31.528 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -32.445 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: 8 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -347.646525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.646525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.646525 (E_RNA) where: Base-Base interactions energy: -217.612 where: short stacking energy: -95.117 Base-Backbone interact. energy: -1.268 local terms energy: -128.765742 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -27.409 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: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -361.774153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.774153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.774153 (E_RNA) where: Base-Base interactions energy: -234.281 where: short stacking energy: -116.136 Base-Backbone interact. energy: -0.689 local terms energy: -126.804228 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -10.475 tors. eta vs tors. theta energy: -31.377 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: 2 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -277.142307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.142307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.142307 (E_RNA) where: Base-Base interactions energy: -172.708 where: short stacking energy: -79.813 Base-Backbone interact. energy: 0.275 local terms energy: -104.709036 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -20.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -168.802442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.802442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.802442 (E_RNA) where: Base-Base interactions energy: -76.342 where: short stacking energy: -49.621 Base-Backbone interact. energy: 1.084 local terms energy: -93.544096 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -22.785 flat angles P-C4'-P energy: -16.467 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: 10, replica: 6 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -143.180045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.180045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.180045 (E_RNA) where: Base-Base interactions energy: -57.279 where: short stacking energy: -49.579 Base-Backbone interact. energy: 0.848 local terms energy: -86.748788 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -9.998 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: 1, replica: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -492.756262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.756262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.756262 (E_RNA) where: Base-Base interactions energy: -323.060 where: short stacking energy: -161.721 Base-Backbone interact. energy: 1.150 local terms energy: -170.847082 where: bonds (distance) C4'-P energy: -34.115 bonds (distance) P-C4' energy: -32.262 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -47.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -470.143310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.143310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.143310 (E_RNA) where: Base-Base interactions energy: -320.325 where: short stacking energy: -138.614 Base-Backbone interact. energy: 0.671 local terms energy: -150.489189 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -42.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -451.699710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.699710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.699710 (E_RNA) where: Base-Base interactions energy: -292.369 where: short stacking energy: -130.745 Base-Backbone interact. energy: -0.291 local terms energy: -159.039529 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -43.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -412.059525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.059525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.059525 (E_RNA) where: Base-Base interactions energy: -269.847 where: short stacking energy: -122.310 Base-Backbone interact. energy: 2.243 local terms energy: -144.456165 where: bonds (distance) C4'-P energy: -31.126 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -35.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -431.513366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.513366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.513366 (E_RNA) where: Base-Base interactions energy: -280.616 where: short stacking energy: -141.153 Base-Backbone interact. energy: -0.283 local terms energy: -150.614795 where: bonds (distance) C4'-P energy: -31.287 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -42.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -359.025361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.025361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.025361 (E_RNA) where: Base-Base interactions energy: -227.394 where: short stacking energy: -102.711 Base-Backbone interact. energy: -0.121 local terms energy: -131.510398 where: bonds (distance) C4'-P energy: -33.977 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -24.452 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: 7, replica: 8 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -355.036900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.036900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.036900 (E_RNA) where: Base-Base interactions energy: -214.401 where: short stacking energy: -111.215 Base-Backbone interact. energy: 0.173 local terms energy: -140.808776 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -33.666 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: 2 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -299.044228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.044228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.044228 (E_RNA) where: Base-Base interactions energy: -195.823 where: short stacking energy: -82.326 Base-Backbone interact. energy: -0.275 local terms energy: -102.946267 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -17.255 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -21.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -146.629456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.629456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.629456 (E_RNA) where: Base-Base interactions energy: -55.219 where: short stacking energy: -39.991 Base-Backbone interact. energy: 1.241 local terms energy: -92.650897 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -19.267 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: 6 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -132.432405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.432405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.432405 (E_RNA) where: Base-Base interactions energy: -41.786 where: short stacking energy: -38.041 Base-Backbone interact. energy: -0.440 local terms energy: -90.206366 where: bonds (distance) C4'-P energy: -32.154 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -1.327 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: 7 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -478.768417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.768417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.768417 (E_RNA) where: Base-Base interactions energy: -321.296 where: short stacking energy: -144.884 Base-Backbone interact. energy: 0.352 local terms energy: -157.824598 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -32.474 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -43.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -473.775034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.775034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.775034 (E_RNA) where: Base-Base interactions energy: -319.835 where: short stacking energy: -131.087 Base-Backbone interact. energy: -0.100 local terms energy: -153.840344 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -32.385 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -42.391 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: 232 Temperature: 1.000000 Total energy: -454.491680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.491680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.491680 (E_RNA) where: Base-Base interactions energy: -301.524 where: short stacking energy: -123.390 Base-Backbone interact. energy: -0.119 local terms energy: -152.848683 where: bonds (distance) C4'-P energy: -31.053 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -35.056 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -34.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -438.844925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.844925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.844925 (E_RNA) where: Base-Base interactions energy: -294.300 where: short stacking energy: -136.841 Base-Backbone interact. energy: 0.717 local terms energy: -145.261169 where: bonds (distance) C4'-P energy: -33.274 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -36.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -440.339416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.339416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.339416 (E_RNA) where: Base-Base interactions energy: -285.063 where: short stacking energy: -148.989 Base-Backbone interact. energy: -0.417 local terms energy: -154.859530 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -33.648 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -47.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -363.541785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.541785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.541785 (E_RNA) where: Base-Base interactions energy: -233.545 where: short stacking energy: -107.102 Base-Backbone interact. energy: -0.406 local terms energy: -129.590576 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -32.634 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: 7, replica: 8 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -362.932699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.932699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.932699 (E_RNA) where: Base-Base interactions energy: -227.739 where: short stacking energy: -117.550 Base-Backbone interact. energy: -0.135 local terms energy: -135.058905 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -33.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -333.698846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.698846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.698846 (E_RNA) where: Base-Base interactions energy: -217.044 where: short stacking energy: -107.641 Base-Backbone interact. energy: -0.048 local terms energy: -116.607233 where: bonds (distance) C4'-P energy: -30.302 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -18.740 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -27.870 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: 9, replica: 6 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -154.157848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.157848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.157848 (E_RNA) where: Base-Base interactions energy: -61.830 where: short stacking energy: -60.396 Base-Backbone interact. energy: -0.789 local terms energy: -91.539360 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -8.352 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: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -137.510832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.510832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.510832 (E_RNA) where: Base-Base interactions energy: -53.174 where: short stacking energy: -34.154 Base-Backbone interact. energy: -0.485 local terms energy: -83.852218 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -17.939 flat angles P-C4'-P energy: -17.689 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) ================================== temp. level: 1, replica: 7 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -486.937074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.937074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.937074 (E_RNA) where: Base-Base interactions energy: -331.237 where: short stacking energy: -154.961 Base-Backbone interact. energy: -0.140 local terms energy: -155.559927 where: bonds (distance) C4'-P energy: -30.662 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -43.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -472.768534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.768534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.768534 (E_RNA) where: Base-Base interactions energy: -318.217 where: short stacking energy: -139.354 Base-Backbone interact. energy: -0.115 local terms energy: -154.436169 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -36.316 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -41.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -457.354251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.354251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.354251 (E_RNA) where: Base-Base interactions energy: -308.078 where: short stacking energy: -135.142 Base-Backbone interact. energy: -0.271 local terms energy: -149.005497 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -40.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -442.531370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.531370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.531370 (E_RNA) where: Base-Base interactions energy: -291.405 where: short stacking energy: -121.627 Base-Backbone interact. energy: -0.627 local terms energy: -150.500246 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -33.675 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -35.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -423.602191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.602191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.602191 (E_RNA) where: Base-Base interactions energy: -280.086 where: short stacking energy: -136.412 Base-Backbone interact. energy: -0.385 local terms energy: -143.131251 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -36.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -344.902760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.902760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.902760 (E_RNA) where: Base-Base interactions energy: -215.992 where: short stacking energy: -100.355 Base-Backbone interact. energy: 0.975 local terms energy: -129.885299 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -27.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -347.666352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.666352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.666352 (E_RNA) where: Base-Base interactions energy: -220.582 where: short stacking energy: -92.991 Base-Backbone interact. energy: -0.102 local terms energy: -126.981885 where: bonds (distance) C4'-P energy: -28.696 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -23.357 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: 2 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -341.899161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.899161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.899161 (E_RNA) where: Base-Base interactions energy: -227.130 where: short stacking energy: -106.501 Base-Backbone interact. energy: 1.341 local terms energy: -116.110179 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -23.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -139.886504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.886504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.886504 (E_RNA) where: Base-Base interactions energy: -58.685 where: short stacking energy: -48.366 Base-Backbone interact. energy: 0.079 local terms energy: -81.281071 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -8.829 tors. eta vs tors. theta energy: -5.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -149.092753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.092753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.092753 (E_RNA) where: Base-Base interactions energy: -74.588 where: short stacking energy: -42.173 Base-Backbone interact. energy: 2.910 local terms energy: -77.414980 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -20.488 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: 4.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -493.712958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.712958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.712958 (E_RNA) where: Base-Base interactions energy: -348.662 where: short stacking energy: -154.411 Base-Backbone interact. energy: 1.354 local terms energy: -146.404798 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -42.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -465.406811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.406811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.406811 (E_RNA) where: Base-Base interactions energy: -315.195 where: short stacking energy: -125.130 Base-Backbone interact. energy: -0.582 local terms energy: -149.629466 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -39.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -466.717168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.717168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.717168 (E_RNA) where: Base-Base interactions energy: -310.870 where: short stacking energy: -130.552 Base-Backbone interact. energy: -0.623 local terms energy: -155.224297 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -40.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -435.253974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.253974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.253974 (E_RNA) where: Base-Base interactions energy: -296.646 where: short stacking energy: -131.642 Base-Backbone interact. energy: -0.315 local terms energy: -138.293522 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -35.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -429.604352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.604352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.604352 (E_RNA) where: Base-Base interactions energy: -280.402 where: short stacking energy: -133.630 Base-Backbone interact. energy: -0.021 local terms energy: -149.181604 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -42.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -379.157989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.157989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.157989 (E_RNA) where: Base-Base interactions energy: -240.863 where: short stacking energy: -110.021 Base-Backbone interact. energy: -0.175 local terms energy: -138.119593 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -35.185 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: 234 Temperature: 1.200000 Total energy: -338.460697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.460697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.460697 (E_RNA) where: Base-Base interactions energy: -214.883 where: short stacking energy: -103.416 Base-Backbone interact. energy: -0.100 local terms energy: -123.477584 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -29.969 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: 8 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -319.598505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.598505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.598505 (E_RNA) where: Base-Base interactions energy: -203.523 where: short stacking energy: -96.099 Base-Backbone interact. energy: -0.949 local terms energy: -115.126748 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: -25.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -143.601089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.601089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.601089 (E_RNA) where: Base-Base interactions energy: -52.648 where: short stacking energy: -34.634 Base-Backbone interact. energy: -1.146 local terms energy: -89.807650 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -1.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -133.024106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.024106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.024106 (E_RNA) where: Base-Base interactions energy: -41.467 where: short stacking energy: -31.029 Base-Backbone interact. energy: 0.208 local terms energy: -91.764684 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -32.556 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -15.997 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: 7 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -494.810282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.810282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.810282 (E_RNA) where: Base-Base interactions energy: -335.035 where: short stacking energy: -149.943 Base-Backbone interact. energy: -0.290 local terms energy: -159.484928 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -43.112 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: 3 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -478.283929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.283929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.283929 (E_RNA) where: Base-Base interactions energy: -325.364 where: short stacking energy: -138.551 Base-Backbone interact. energy: -0.516 local terms energy: -152.404287 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -44.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -463.348907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.348907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.348907 (E_RNA) where: Base-Base interactions energy: -318.077 where: short stacking energy: -134.759 Base-Backbone interact. energy: 0.108 local terms energy: -145.379861 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -43.987 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: 235 Temperature: 1.050000 Total energy: -446.049232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.049232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.049232 (E_RNA) where: Base-Base interactions energy: -290.071 where: short stacking energy: -144.792 Base-Backbone interact. energy: 3.058 local terms energy: -159.035822 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -45.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -415.816575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.816575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.816575 (E_RNA) where: Base-Base interactions energy: -275.475 where: short stacking energy: -119.945 Base-Backbone interact. energy: -0.790 local terms energy: -139.551266 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -33.561 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: 6, replica: 2 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -346.877177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.877177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.877177 (E_RNA) where: Base-Base interactions energy: -217.661 where: short stacking energy: -99.956 Base-Backbone interact. energy: -0.151 local terms energy: -129.065455 where: bonds (distance) C4'-P energy: -30.832 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -23.953 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: 7, replica: 5 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -353.494448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.494448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.494448 (E_RNA) where: Base-Base interactions energy: -219.952 where: short stacking energy: -110.542 Base-Backbone interact. energy: -0.127 local terms energy: -133.415203 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -30.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -325.447678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.447678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.447678 (E_RNA) where: Base-Base interactions energy: -211.277 where: short stacking energy: -93.492 Base-Backbone interact. energy: -0.099 local terms energy: -114.071068 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -24.459 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: 9, replica: 1 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -140.099618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.099618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.099618 (E_RNA) where: Base-Base interactions energy: -42.386 where: short stacking energy: -31.096 Base-Backbone interact. energy: -1.426 local terms energy: -96.286672 where: bonds (distance) C4'-P energy: -30.062 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: 7.333 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: 235 Temperature: 1.350000 Total energy: -130.687020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.687020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.687020 (E_RNA) where: Base-Base interactions energy: -37.663 where: short stacking energy: -36.538 Base-Backbone interact. energy: 0.384 local terms energy: -93.407637 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -7.213 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: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -492.444277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.444277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.444277 (E_RNA) where: Base-Base interactions energy: -328.998 where: short stacking energy: -150.984 Base-Backbone interact. energy: -0.435 local terms energy: -163.011270 where: bonds (distance) C4'-P energy: -30.823 bonds (distance) P-C4' energy: -34.952 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -46.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -462.131433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.131433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.131433 (E_RNA) where: Base-Base interactions energy: -305.390 where: short stacking energy: -122.020 Base-Backbone interact. energy: -0.675 local terms energy: -156.065641 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -33.220 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -38.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -463.769296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.769296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.769296 (E_RNA) where: Base-Base interactions energy: -306.523 where: short stacking energy: -136.417 Base-Backbone interact. energy: -0.310 local terms energy: -156.936169 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -38.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -438.602303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.602303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.602303 (E_RNA) where: Base-Base interactions energy: -285.903 where: short stacking energy: -140.715 Base-Backbone interact. energy: -0.969 local terms energy: -151.729867 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -45.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -422.717792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.717792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.717792 (E_RNA) where: Base-Base interactions energy: -291.138 where: short stacking energy: -128.808 Base-Backbone interact. energy: -1.624 local terms energy: -129.955084 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -32.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -356.007896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.007896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.007896 (E_RNA) where: Base-Base interactions energy: -229.734 where: short stacking energy: -103.596 Base-Backbone interact. energy: 0.767 local terms energy: -127.041306 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -22.709 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: 5 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -332.365179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.365179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.365179 (E_RNA) where: Base-Base interactions energy: -213.466 where: short stacking energy: -107.193 Base-Backbone interact. energy: -1.468 local terms energy: -117.431225 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -22.543 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -25.490 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: 8, replica: 8 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -310.445745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.445745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.445745 (E_RNA) where: Base-Base interactions energy: -192.670 where: short stacking energy: -89.259 Base-Backbone interact. energy: -0.744 local terms energy: -117.032199 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -23.218 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: 6 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -153.087772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.087772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.087772 (E_RNA) where: Base-Base interactions energy: -57.484 where: short stacking energy: -48.521 Base-Backbone interact. energy: -0.307 local terms energy: -95.296815 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -18.635 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -9.897 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: 1 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -142.528077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.528077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.528077 (E_RNA) where: Base-Base interactions energy: -55.155 where: short stacking energy: -50.089 Base-Backbone interact. energy: 1.826 local terms energy: -89.199201 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -34.666 flat angles C4'-P-C4' energy: -21.816 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: 6.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -496.973020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.973020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.973020 (E_RNA) where: Base-Base interactions energy: -334.562 where: short stacking energy: -150.251 Base-Backbone interact. energy: -0.099 local terms energy: -162.312250 where: bonds (distance) C4'-P energy: -32.235 bonds (distance) P-C4' energy: -31.437 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -42.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -463.228920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.228920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.228920 (E_RNA) where: Base-Base interactions energy: -319.372 where: short stacking energy: -135.603 Base-Backbone interact. energy: -0.186 local terms energy: -143.670954 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -38.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -460.200309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.200309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.200309 (E_RNA) where: Base-Base interactions energy: -305.480 where: short stacking energy: -127.026 Base-Backbone interact. energy: -1.088 local terms energy: -153.632412 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -33.070 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -43.440 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: 9 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -440.631131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.631131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.631131 (E_RNA) where: Base-Base interactions energy: -286.729 where: short stacking energy: -148.072 Base-Backbone interact. energy: 2.306 local terms energy: -156.208386 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -43.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -399.377888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.377888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.377888 (E_RNA) where: Base-Base interactions energy: -264.717 where: short stacking energy: -125.514 Base-Backbone interact. energy: 1.485 local terms energy: -136.145891 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -28.061 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: 6, replica: 5 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -346.255922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.255922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.255922 (E_RNA) where: Base-Base interactions energy: -225.617 where: short stacking energy: -101.211 Base-Backbone interact. energy: -0.163 local terms energy: -120.475749 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -25.970 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: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -333.310718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.310718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.310718 (E_RNA) where: Base-Base interactions energy: -216.112 where: short stacking energy: -85.215 Base-Backbone interact. energy: 0.027 local terms energy: -117.225726 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -22.394 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -23.094 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: 8 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -332.319804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.319804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.319804 (E_RNA) where: Base-Base interactions energy: -199.496 where: short stacking energy: -90.315 Base-Backbone interact. energy: -0.206 local terms energy: -132.617582 where: bonds (distance) C4'-P energy: -29.776 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -29.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -149.331961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.331961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.331961 (E_RNA) where: Base-Base interactions energy: -71.773 where: short stacking energy: -45.653 Base-Backbone interact. energy: -1.330 local terms energy: -76.229544 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -20.299 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -2.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -167.079419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.079419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.079419 (E_RNA) where: Base-Base interactions energy: -80.177 where: short stacking energy: -48.028 Base-Backbone interact. energy: -1.060 local terms energy: -85.842947 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -21.882 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -1.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -484.329033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.329033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.329033 (E_RNA) where: Base-Base interactions energy: -330.576 where: short stacking energy: -139.588 Base-Backbone interact. energy: -0.634 local terms energy: -153.118709 where: bonds (distance) C4'-P energy: -32.199 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -38.674 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: 2, replica: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -488.626708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.626708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.626708 (E_RNA) where: Base-Base interactions energy: -333.953 where: short stacking energy: -151.277 Base-Backbone interact. energy: -0.224 local terms energy: -154.449994 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -44.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -467.196490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.196490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.196490 (E_RNA) where: Base-Base interactions energy: -318.325 where: short stacking energy: -129.212 Base-Backbone interact. energy: -1.465 local terms energy: -147.406854 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -35.139 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -36.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -442.868358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.868358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.868358 (E_RNA) where: Base-Base interactions energy: -292.378 where: short stacking energy: -145.014 Base-Backbone interact. energy: -0.659 local terms energy: -149.831158 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -44.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -417.503268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.503268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.503268 (E_RNA) where: Base-Base interactions energy: -279.668 where: short stacking energy: -140.521 Base-Backbone interact. energy: -0.136 local terms energy: -137.699334 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -22.978 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -39.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -351.104352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.104352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.104352 (E_RNA) where: Base-Base interactions energy: -237.817 where: short stacking energy: -104.766 Base-Backbone interact. energy: -0.518 local terms energy: -112.769106 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -26.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -327.922988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.922988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.922988 (E_RNA) where: Base-Base interactions energy: -208.191 where: short stacking energy: -93.938 Base-Backbone interact. energy: -0.286 local terms energy: -119.446846 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -22.922 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -27.791 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: 238 Temperature: 1.250000 Total energy: -314.220100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.220100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.220100 (E_RNA) where: Base-Base interactions energy: -199.626 where: short stacking energy: -88.251 Base-Backbone interact. energy: -0.324 local terms energy: -114.270110 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -21.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -156.407529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.407529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.407529 (E_RNA) where: Base-Base interactions energy: -74.248 where: short stacking energy: -38.061 Base-Backbone interact. energy: -0.457 local terms energy: -81.702913 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -17.194 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: 10, replica: 6 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -142.059652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.059652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.059652 (E_RNA) where: Base-Base interactions energy: -47.807 where: short stacking energy: -45.324 Base-Backbone interact. energy: 1.300 local terms energy: -95.552484 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -12.911 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -6.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -481.073987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.073987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.073987 (E_RNA) where: Base-Base interactions energy: -327.234 where: short stacking energy: -137.959 Base-Backbone interact. energy: -0.126 local terms energy: -153.714040 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -39.601 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: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -471.091777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.091777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.091777 (E_RNA) where: Base-Base interactions energy: -310.540 where: short stacking energy: -137.725 Base-Backbone interact. energy: -0.419 local terms energy: -160.132741 where: bonds (distance) C4'-P energy: -33.030 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -42.545 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: 7 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -473.414282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.414282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.414282 (E_RNA) where: Base-Base interactions energy: -323.650 where: short stacking energy: -137.112 Base-Backbone interact. energy: -0.099 local terms energy: -149.665680 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -44.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -411.468693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.468693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.468693 (E_RNA) where: Base-Base interactions energy: -274.849 where: short stacking energy: -125.139 Base-Backbone interact. energy: -0.249 local terms energy: -136.371409 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -33.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -425.558381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.558381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.558381 (E_RNA) where: Base-Base interactions energy: -284.005 where: short stacking energy: -149.824 Base-Backbone interact. energy: 0.028 local terms energy: -141.581435 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -45.710 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: 8 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -355.418562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.418562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.418562 (E_RNA) where: Base-Base interactions energy: -229.728 where: short stacking energy: -102.764 Base-Backbone interact. energy: -0.216 local terms energy: -125.473940 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -29.277 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: 5 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -329.190857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.190857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.190857 (E_RNA) where: Base-Base interactions energy: -215.317 where: short stacking energy: -96.189 Base-Backbone interact. energy: 3.699 local terms energy: -117.573190 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -23.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -303.317637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.317637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.317637 (E_RNA) where: Base-Base interactions energy: -189.020 where: short stacking energy: -84.684 Base-Backbone interact. energy: 0.408 local terms energy: -114.705412 where: bonds (distance) C4'-P energy: -32.493 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -13.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -142.441712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.441712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.441712 (E_RNA) where: Base-Base interactions energy: -58.202 where: short stacking energy: -47.457 Base-Backbone interact. energy: -0.753 local terms energy: -83.487327 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -17.952 flat angles P-C4'-P energy: -6.154 tors. eta vs tors. theta energy: -1.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -144.180972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.180972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.180972 (E_RNA) where: Base-Base interactions energy: -46.326 where: short stacking energy: -40.108 Base-Backbone interact. energy: -0.437 local terms energy: -97.418178 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: 0.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -480.370563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.370563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.370563 (E_RNA) where: Base-Base interactions energy: -325.356 where: short stacking energy: -130.867 Base-Backbone interact. energy: -0.589 local terms energy: -154.425361 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -36.402 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -41.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -483.262968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.262968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.262968 (E_RNA) where: Base-Base interactions energy: -317.267 where: short stacking energy: -145.857 Base-Backbone interact. energy: -0.759 local terms energy: -165.237327 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -32.942 flat angles C4'-P-C4' energy: -37.592 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -44.049 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: 7 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -469.456752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.456752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.456752 (E_RNA) where: Base-Base interactions energy: -315.817 where: short stacking energy: -140.929 Base-Backbone interact. energy: -0.308 local terms energy: -153.331434 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -47.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -416.560247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.560247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.560247 (E_RNA) where: Base-Base interactions energy: -275.519 where: short stacking energy: -114.397 Base-Backbone interact. energy: -0.694 local terms energy: -140.346688 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -27.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -425.628595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.628595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.628595 (E_RNA) where: Base-Base interactions energy: -275.886 where: short stacking energy: -138.244 Base-Backbone interact. energy: -0.289 local terms energy: -149.454008 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -43.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -357.313496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.313496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.313496 (E_RNA) where: Base-Base interactions energy: -220.755 where: short stacking energy: -105.739 Base-Backbone interact. energy: 0.068 local terms energy: -136.626871 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -36.311 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: 240 Temperature: 1.200000 Total energy: -331.472563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.472563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.472563 (E_RNA) where: Base-Base interactions energy: -205.504 where: short stacking energy: -98.511 Base-Backbone interact. energy: -0.255 local terms energy: -125.713926 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -28.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -327.267636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.267636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.267636 (E_RNA) where: Base-Base interactions energy: -212.284 where: short stacking energy: -88.802 Base-Backbone interact. energy: -0.289 local terms energy: -114.694952 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -24.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -212.838638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.838638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.838638 (E_RNA) where: Base-Base interactions energy: -110.950 where: short stacking energy: -50.286 Base-Backbone interact. energy: -0.460 local terms energy: -101.427871 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -19.040 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: 10, replica: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -130.192441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.192441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.192441 (E_RNA) where: Base-Base interactions energy: -45.742 where: short stacking energy: -38.473 Base-Backbone interact. energy: -0.797 local terms energy: -83.653750 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: 5.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -482.898659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.898659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.898659 (E_RNA) where: Base-Base interactions energy: -326.558 where: short stacking energy: -136.919 Base-Backbone interact. energy: -0.615 local terms energy: -155.725541 where: bonds (distance) C4'-P energy: -27.541 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -36.264 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -39.169 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: 2, replica: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -483.104227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.104227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.104227 (E_RNA) where: Base-Base interactions energy: -329.609 where: short stacking energy: -147.980 Base-Backbone interact. energy: 0.454 local terms energy: -153.948995 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -48.733 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: 3, replica: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -461.122932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.122932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.122932 (E_RNA) where: Base-Base interactions energy: -312.502 where: short stacking energy: -133.690 Base-Backbone interact. energy: -0.514 local terms energy: -148.106368 where: bonds (distance) C4'-P energy: -33.329 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -36.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -440.020642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.020642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.020642 (E_RNA) where: Base-Base interactions energy: -282.514 where: short stacking energy: -143.965 Base-Backbone interact. energy: -0.336 local terms energy: -157.170156 where: bonds (distance) C4'-P energy: -30.178 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -431.304847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.304847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.304847 (E_RNA) where: Base-Base interactions energy: -300.211 where: short stacking energy: -129.534 Base-Backbone interact. energy: -1.309 local terms energy: -129.784432 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -36.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -360.027243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.027243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.027243 (E_RNA) where: Base-Base interactions energy: -219.327 where: short stacking energy: -107.896 Base-Backbone interact. energy: -0.319 local terms energy: -140.380879 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -34.162 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: 241 Temperature: 1.200000 Total energy: -306.163811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.163811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.163811 (E_RNA) where: Base-Base interactions energy: -178.427 where: short stacking energy: -92.138 Base-Backbone interact. energy: -0.607 local terms energy: -127.129422 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -23.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -306.696529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.696529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.696529 (E_RNA) where: Base-Base interactions energy: -206.135 where: short stacking energy: -87.473 Base-Backbone interact. energy: -0.142 local terms energy: -100.419539 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -16.253 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: -18.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -152.460396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.460396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.460396 (E_RNA) where: Base-Base interactions energy: -58.350 where: short stacking energy: -50.817 Base-Backbone interact. energy: -0.601 local terms energy: -93.509634 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -15.061 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: 1 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -132.778758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.778758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.778758 (E_RNA) where: Base-Base interactions energy: -48.181 where: short stacking energy: -35.623 Base-Backbone interact. energy: -0.411 local terms energy: -84.186550 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -8.836 tors. eta vs tors. theta energy: 3.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -480.144649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.144649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.144649 (E_RNA) where: Base-Base interactions energy: -330.152 where: short stacking energy: -141.611 Base-Backbone interact. energy: -0.028 local terms energy: -149.964558 where: bonds (distance) C4'-P energy: -31.205 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -38.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -486.482682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.482682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.482682 (E_RNA) where: Base-Base interactions energy: -335.120 where: short stacking energy: -147.726 Base-Backbone interact. energy: -0.232 local terms energy: -151.130209 where: bonds (distance) C4'-P energy: -30.079 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -42.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -459.531980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.531980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.531980 (E_RNA) where: Base-Base interactions energy: -299.333 where: short stacking energy: -158.604 Base-Backbone interact. energy: -0.338 local terms energy: -159.861078 where: bonds (distance) C4'-P energy: -31.221 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -35.443 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -45.656 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: 4, replica: 3 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -431.881958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.881958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.881958 (E_RNA) where: Base-Base interactions energy: -290.698 where: short stacking energy: -142.028 Base-Backbone interact. energy: -0.036 local terms energy: -141.147789 where: bonds (distance) C4'-P energy: -30.158 bonds (distance) P-C4' energy: -31.771 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -40.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -417.239149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.239149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.239149 (E_RNA) where: Base-Base interactions energy: -277.983 where: short stacking energy: -121.752 Base-Backbone interact. energy: -0.408 local terms energy: -138.848215 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -32.135 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -25.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -342.015979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.015979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.015979 (E_RNA) where: Base-Base interactions energy: -208.754 where: short stacking energy: -95.135 Base-Backbone interact. energy: -0.163 local terms energy: -133.098409 where: bonds (distance) C4'-P energy: -30.112 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -23.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -323.721544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.721544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.721544 (E_RNA) where: Base-Base interactions energy: -210.090 where: short stacking energy: -100.623 Base-Backbone interact. energy: -0.052 local terms energy: -113.579232 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -25.311 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: 8, replica: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -303.874980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.874980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.874980 (E_RNA) where: Base-Base interactions energy: -188.666 where: short stacking energy: -85.792 Base-Backbone interact. energy: -0.359 local terms energy: -114.849872 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -13.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -171.188221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.188221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.188221 (E_RNA) where: Base-Base interactions energy: -81.499 where: short stacking energy: -58.917 Base-Backbone interact. energy: -0.170 local terms energy: -89.519071 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -20.073 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -8.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -147.285778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.285778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.285778 (E_RNA) where: Base-Base interactions energy: -58.908 where: short stacking energy: -39.181 Base-Backbone interact. energy: -0.244 local terms energy: -88.133994 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: 0.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -478.439318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.439318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.439318 (E_RNA) where: Base-Base interactions energy: -318.027 where: short stacking energy: -142.427 Base-Backbone interact. energy: -2.440 local terms energy: -157.972000 where: bonds (distance) C4'-P energy: -30.794 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -40.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -467.033768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.033768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.033768 (E_RNA) where: Base-Base interactions energy: -302.401 where: short stacking energy: -158.740 Base-Backbone interact. energy: 0.450 local terms energy: -165.083186 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -35.172 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -48.162 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: 3, replica: 7 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -483.304121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.304121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.304121 (E_RNA) where: Base-Base interactions energy: -334.222 where: short stacking energy: -141.311 Base-Backbone interact. energy: -0.293 local terms energy: -148.789502 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -42.158 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: 4, replica: 4 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -421.450996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.450996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.450996 (E_RNA) where: Base-Base interactions energy: -286.745 where: short stacking energy: -117.815 Base-Backbone interact. energy: -0.354 local terms energy: -134.351526 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -28.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -436.282002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.282002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.282002 (E_RNA) where: Base-Base interactions energy: -300.907 where: short stacking energy: -120.100 Base-Backbone interact. energy: -0.690 local terms energy: -134.685367 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -38.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -330.433514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.433514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.433514 (E_RNA) where: Base-Base interactions energy: -201.873 where: short stacking energy: -103.503 Base-Backbone interact. energy: -0.906 local terms energy: -127.654614 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -21.257 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -30.333 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: 7, replica: 8 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -337.134484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.134484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.134484 (E_RNA) where: Base-Base interactions energy: -206.249 where: short stacking energy: -102.619 Base-Backbone interact. energy: 0.717 local terms energy: -131.602153 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -33.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -247.605027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.605027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.605027 (E_RNA) where: Base-Base interactions energy: -156.710 where: short stacking energy: -82.803 Base-Backbone interact. energy: -0.262 local terms energy: -90.633587 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -8.651 tors. eta vs tors. theta energy: -9.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -189.030642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.030642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.030642 (E_RNA) where: Base-Base interactions energy: -99.216 where: short stacking energy: -65.444 Base-Backbone interact. energy: 0.420 local terms energy: -90.234542 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -10.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -142.425402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.425402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.425402 (E_RNA) where: Base-Base interactions energy: -52.526 where: short stacking energy: -41.597 Base-Backbone interact. energy: -0.341 local terms energy: -89.558609 where: bonds (distance) C4'-P energy: -30.989 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -1.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -488.451591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.451591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.451591 (E_RNA) where: Base-Base interactions energy: -328.151 where: short stacking energy: -148.629 Base-Backbone interact. energy: -0.032 local terms energy: -160.268871 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -45.637 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: 9 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -462.034016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.034016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.034016 (E_RNA) where: Base-Base interactions energy: -298.125 where: short stacking energy: -155.751 Base-Backbone interact. energy: -0.672 local terms energy: -163.237125 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -35.122 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -49.994 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: 7 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -475.746419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.746419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.746419 (E_RNA) where: Base-Base interactions energy: -329.402 where: short stacking energy: -145.463 Base-Backbone interact. energy: 0.997 local terms energy: -147.341801 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -42.518 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: 4 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -422.575783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.575783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.575783 (E_RNA) where: Base-Base interactions energy: -282.565 where: short stacking energy: -119.034 Base-Backbone interact. energy: -0.515 local terms energy: -139.495266 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -27.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -437.778946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.778946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.778946 (E_RNA) where: Base-Base interactions energy: -292.106 where: short stacking energy: -127.364 Base-Backbone interact. energy: -0.480 local terms energy: -145.192504 where: bonds (distance) C4'-P energy: -31.114 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -35.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -339.019918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.019918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.019918 (E_RNA) where: Base-Base interactions energy: -216.772 where: short stacking energy: -103.884 Base-Backbone interact. energy: 0.435 local terms energy: -122.683114 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -22.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -331.387930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.387930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.387930 (E_RNA) where: Base-Base interactions energy: -199.640 where: short stacking energy: -90.962 Base-Backbone interact. energy: 1.466 local terms energy: -133.213730 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -25.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -294.741516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.741516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.741516 (E_RNA) where: Base-Base interactions energy: -195.145 where: short stacking energy: -87.762 Base-Backbone interact. energy: 1.595 local terms energy: -101.191965 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -8.572 tors. eta vs tors. theta energy: -17.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -144.830572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.830572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.830572 (E_RNA) where: Base-Base interactions energy: -61.839 where: short stacking energy: -43.383 Base-Backbone interact. energy: -0.753 local terms energy: -82.238377 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -17.775 flat angles P-C4'-P energy: -9.090 tors. eta vs tors. theta energy: -1.280 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: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -137.359176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.359176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.359176 (E_RNA) where: Base-Base interactions energy: -56.657 where: short stacking energy: -53.076 Base-Backbone interact. energy: -0.524 local terms energy: -80.178521 where: bonds (distance) C4'-P energy: -11.026 bonds (distance) P-C4' energy: -31.488 flat angles C4'-P-C4' energy: -19.459 flat angles P-C4'-P energy: -17.574 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: 1, replica: 10 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -460.718471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.718471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.718471 (E_RNA) where: Base-Base interactions energy: -306.313 where: short stacking energy: -133.278 Base-Backbone interact. energy: -0.489 local terms energy: -153.916859 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -33.071 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -37.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -460.972277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.972277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.972277 (E_RNA) where: Base-Base interactions energy: -294.313 where: short stacking energy: -154.547 Base-Backbone interact. energy: -0.673 local terms energy: -165.986484 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -31.805 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -50.025 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: 7 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -460.385294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.385294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.385294 (E_RNA) where: Base-Base interactions energy: -309.457 where: short stacking energy: -139.243 Base-Backbone interact. energy: -0.173 local terms energy: -150.755523 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -44.720 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: 3 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -454.900452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.900452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.900452 (E_RNA) where: Base-Base interactions energy: -315.574 where: short stacking energy: -137.622 Base-Backbone interact. energy: -0.522 local terms energy: -138.804245 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -38.837 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: 4 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -425.485806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.485806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.485806 (E_RNA) where: Base-Base interactions energy: -285.960 where: short stacking energy: -125.968 Base-Backbone interact. energy: -1.270 local terms energy: -138.255044 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -36.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -350.712235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.712235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.712235 (E_RNA) where: Base-Base interactions energy: -225.779 where: short stacking energy: -107.497 Base-Backbone interact. energy: -0.867 local terms energy: -124.066535 where: bonds (distance) C4'-P energy: -29.429 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -26.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -324.378393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.378393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.378393 (E_RNA) where: Base-Base interactions energy: -208.439 where: short stacking energy: -100.151 Base-Backbone interact. energy: -0.245 local terms energy: -115.694756 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -25.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -291.786226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.786226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.786226 (E_RNA) where: Base-Base interactions energy: -184.903 where: short stacking energy: -82.779 Base-Backbone interact. energy: -0.498 local terms energy: -106.385469 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -17.011 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: 245 Temperature: 1.300000 Total energy: -150.268827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.268827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.268827 (E_RNA) where: Base-Base interactions energy: -54.731 where: short stacking energy: -41.268 Base-Backbone interact. energy: -1.797 local terms energy: -93.740758 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -5.760 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: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -129.113629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.113629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.113629 (E_RNA) where: Base-Base interactions energy: -38.740 where: short stacking energy: -35.815 Base-Backbone interact. energy: -1.635 local terms energy: -88.738733 where: bonds (distance) C4'-P energy: -31.452 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: 5.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -469.026932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.026932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.026932 (E_RNA) where: Base-Base interactions energy: -315.761 where: short stacking energy: -143.982 Base-Backbone interact. energy: -0.101 local terms energy: -153.164996 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -41.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -470.440694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.440694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.440694 (E_RNA) where: Base-Base interactions energy: -305.503 where: short stacking energy: -156.403 Base-Backbone interact. energy: -0.140 local terms energy: -164.797559 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -46.989 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: 3 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -451.323382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.323382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.323382 (E_RNA) where: Base-Base interactions energy: -302.153 where: short stacking energy: -128.289 Base-Backbone interact. energy: 0.631 local terms energy: -149.801004 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -38.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -468.600852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.600852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.600852 (E_RNA) where: Base-Base interactions energy: -321.754 where: short stacking energy: -140.975 Base-Backbone interact. energy: 0.732 local terms energy: -147.579167 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -42.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -429.832536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.832536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.832536 (E_RNA) where: Base-Base interactions energy: -297.069 where: short stacking energy: -121.042 Base-Backbone interact. energy: -0.546 local terms energy: -132.217597 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -30.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -357.925490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.925490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.925490 (E_RNA) where: Base-Base interactions energy: -231.531 where: short stacking energy: -101.671 Base-Backbone interact. energy: -0.133 local terms energy: -126.261522 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -28.284 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: 7, replica: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -338.925952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.925952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.925952 (E_RNA) where: Base-Base interactions energy: -203.101 where: short stacking energy: -105.710 Base-Backbone interact. energy: -1.284 local terms energy: -134.540806 where: bonds (distance) C4'-P energy: -29.358 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -28.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -276.972085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.972085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.972085 (E_RNA) where: Base-Base interactions energy: -167.821 where: short stacking energy: -80.351 Base-Backbone interact. energy: 1.754 local terms energy: -110.904805 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -15.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -175.129979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.129979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.129979 (E_RNA) where: Base-Base interactions energy: -65.180 where: short stacking energy: -51.682 Base-Backbone interact. energy: -0.062 local terms energy: -109.888614 where: bonds (distance) C4'-P energy: -29.284 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -5.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -133.220785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.220785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.220785 (E_RNA) where: Base-Base interactions energy: -39.232 where: short stacking energy: -38.945 Base-Backbone interact. energy: -1.727 local terms energy: -92.262363 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -1.244 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: 1, replica: 10 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -477.278634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.278634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.278634 (E_RNA) where: Base-Base interactions energy: -331.561 where: short stacking energy: -140.659 Base-Backbone interact. energy: -0.178 local terms energy: -145.539353 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -39.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -462.464025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.464025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.464025 (E_RNA) where: Base-Base interactions energy: -297.887 where: short stacking energy: -162.361 Base-Backbone interact. energy: -0.029 local terms energy: -164.547902 where: bonds (distance) C4'-P energy: -31.024 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -442.620330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.620330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.620330 (E_RNA) where: Base-Base interactions energy: -294.026 where: short stacking energy: -134.699 Base-Backbone interact. energy: 1.045 local terms energy: -149.639241 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -36.193 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -43.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -435.444067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.444067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.444067 (E_RNA) where: Base-Base interactions energy: -297.489 where: short stacking energy: -141.882 Base-Backbone interact. energy: -0.362 local terms energy: -137.592624 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -42.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -409.154369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.154369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.154369 (E_RNA) where: Base-Base interactions energy: -277.477 where: short stacking energy: -127.972 Base-Backbone interact. energy: -0.075 local terms energy: -131.602727 where: bonds (distance) C4'-P energy: -29.002 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -22.602 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -32.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -349.930441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.930441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.930441 (E_RNA) where: Base-Base interactions energy: -227.678 where: short stacking energy: -104.673 Base-Backbone interact. energy: -1.518 local terms energy: -120.734700 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -25.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -334.932971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.932971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.932971 (E_RNA) where: Base-Base interactions energy: -218.019 where: short stacking energy: -107.354 Base-Backbone interact. energy: -0.712 local terms energy: -116.201589 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -30.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -299.504715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.504715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.504715 (E_RNA) where: Base-Base interactions energy: -185.015 where: short stacking energy: -88.046 Base-Backbone interact. energy: -0.121 local terms energy: -114.368782 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -31.366 flat angles C4'-P-C4' energy: -21.992 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -21.509 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: 1 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -155.744625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.744625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.744625 (E_RNA) where: Base-Base interactions energy: -66.746 where: short stacking energy: -48.498 Base-Backbone interact. energy: -0.077 local terms energy: -88.921698 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -34.292 flat angles C4'-P-C4' energy: -20.263 flat angles P-C4'-P energy: -9.914 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: 6 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -139.840339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.840339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.840339 (E_RNA) where: Base-Base interactions energy: -42.245 where: short stacking energy: -29.802 Base-Backbone interact. energy: -0.982 local terms energy: -96.613822 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -3.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -474.788615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.788615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.788615 (E_RNA) where: Base-Base interactions energy: -307.644 where: short stacking energy: -145.199 Base-Backbone interact. energy: -0.081 local terms energy: -167.063832 where: bonds (distance) C4'-P energy: -32.275 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -46.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -472.977602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.977602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.977602 (E_RNA) where: Base-Base interactions energy: -327.860 where: short stacking energy: -140.088 Base-Backbone interact. energy: 1.865 local terms energy: -146.982589 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -41.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -446.825316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.825316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.825316 (E_RNA) where: Base-Base interactions energy: -297.835 where: short stacking energy: -133.677 Base-Backbone interact. energy: -0.130 local terms energy: -148.859970 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -40.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -439.359518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.359518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.359518 (E_RNA) where: Base-Base interactions energy: -305.862 where: short stacking energy: -128.869 Base-Backbone interact. energy: 0.959 local terms energy: -134.456032 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -38.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -403.058358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.058358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.058358 (E_RNA) where: Base-Base interactions energy: -283.394 where: short stacking energy: -125.823 Base-Backbone interact. energy: -1.124 local terms energy: -118.540933 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -31.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -332.687324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.687324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.687324 (E_RNA) where: Base-Base interactions energy: -202.876 where: short stacking energy: -90.783 Base-Backbone interact. energy: -0.039 local terms energy: -129.772536 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -29.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -325.465616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.465616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.465616 (E_RNA) where: Base-Base interactions energy: -208.803 where: short stacking energy: -96.232 Base-Backbone interact. energy: -0.147 local terms energy: -116.515659 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -24.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -275.401179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.401179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.401179 (E_RNA) where: Base-Base interactions energy: -170.380 where: short stacking energy: -83.645 Base-Backbone interact. energy: 3.444 local terms energy: -108.465020 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -17.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -159.182320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.182320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.182320 (E_RNA) where: Base-Base interactions energy: -68.459 where: short stacking energy: -42.662 Base-Backbone interact. energy: 1.808 local terms energy: -92.530795 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -22.030 flat angles P-C4'-P energy: -16.232 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: 10, replica: 6 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -128.672180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.672180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.672180 (E_RNA) where: Base-Base interactions energy: -57.728 where: short stacking energy: -32.282 Base-Backbone interact. energy: -1.699 local terms energy: -69.245106 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -14.637 flat angles P-C4'-P energy: -7.139 tors. eta vs tors. theta energy: -0.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -471.638926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.638926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.638926 (E_RNA) where: Base-Base interactions energy: -313.872 where: short stacking energy: -149.045 Base-Backbone interact. energy: -0.243 local terms energy: -157.523581 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -47.738 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: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -477.113148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.113148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.113148 (E_RNA) where: Base-Base interactions energy: -324.375 where: short stacking energy: -137.844 Base-Backbone interact. energy: -0.363 local terms energy: -152.375159 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -31.982 flat angles C4'-P-C4' energy: -35.655 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -40.008 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: 10 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -463.183835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.183835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.183835 (E_RNA) where: Base-Base interactions energy: -311.318 where: short stacking energy: -130.584 Base-Backbone interact. energy: -0.718 local terms energy: -151.147633 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -31.882 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -46.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -471.857492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.857492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.857492 (E_RNA) where: Base-Base interactions energy: -320.554 where: short stacking energy: -136.288 Base-Backbone interact. energy: -0.770 local terms energy: -150.533677 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -41.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -409.151548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.151548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.151548 (E_RNA) where: Base-Base interactions energy: -268.217 where: short stacking energy: -123.374 Base-Backbone interact. energy: -0.288 local terms energy: -140.646277 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -34.258 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -31.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -364.995930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.995930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.995930 (E_RNA) where: Base-Base interactions energy: -234.714 where: short stacking energy: -100.470 Base-Backbone interact. energy: -0.248 local terms energy: -130.034049 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -27.495 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: 7, replica: 2 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -323.224114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.224114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.224114 (E_RNA) where: Base-Base interactions energy: -204.595 where: short stacking energy: -97.396 Base-Backbone interact. energy: -0.164 local terms energy: -118.464930 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -20.842 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -22.561 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: 5 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -283.531503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.531503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.531503 (E_RNA) where: Base-Base interactions energy: -169.901 where: short stacking energy: -70.232 Base-Backbone interact. energy: -0.329 local terms energy: -113.300561 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -34.665 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -15.172 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: 9, replica: 1 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -155.764207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.764207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.764207 (E_RNA) where: Base-Base interactions energy: -60.849 where: short stacking energy: -57.066 Base-Backbone interact. energy: -0.046 local terms energy: -94.869282 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -5.223 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: 6 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -138.462343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.462343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.462343 (E_RNA) where: Base-Base interactions energy: -56.751 where: short stacking energy: -53.561 Base-Backbone interact. energy: 0.850 local terms energy: -82.561847 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -11.314 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: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -484.492365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.492365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.492365 (E_RNA) where: Base-Base interactions energy: -328.138 where: short stacking energy: -140.212 Base-Backbone interact. energy: -0.467 local terms energy: -155.887536 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -43.011 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: 9 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -468.655362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.655362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.655362 (E_RNA) where: Base-Base interactions energy: -316.861 where: short stacking energy: -154.051 Base-Backbone interact. energy: -0.143 local terms energy: -151.651244 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -44.812 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: 3 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -455.969888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.969888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.969888 (E_RNA) where: Base-Base interactions energy: -315.068 where: short stacking energy: -144.335 Base-Backbone interact. energy: -0.275 local terms energy: -140.627096 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -38.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -448.206011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.206011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.206011 (E_RNA) where: Base-Base interactions energy: -306.923 where: short stacking energy: -129.501 Base-Backbone interact. energy: -0.053 local terms energy: -141.229885 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -38.761 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: 5, replica: 8 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -373.078709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.078709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.078709 (E_RNA) where: Base-Base interactions energy: -233.738 where: short stacking energy: -116.764 Base-Backbone interact. energy: -0.657 local terms energy: -138.683386 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -42.390 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: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -407.650029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.650029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.650029 (E_RNA) where: Base-Base interactions energy: -279.515 where: short stacking energy: -125.006 Base-Backbone interact. energy: -0.250 local terms energy: -127.885098 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -34.023 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: 2 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -332.038383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.038383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.038383 (E_RNA) where: Base-Base interactions energy: -216.886 where: short stacking energy: -91.971 Base-Backbone interact. energy: 0.286 local terms energy: -115.438607 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -23.281 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: 8, replica: 5 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -315.742080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.742080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.742080 (E_RNA) where: Base-Base interactions energy: -210.025 where: short stacking energy: -105.905 Base-Backbone interact. energy: -0.427 local terms energy: -105.290430 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -25.116 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: 250 Temperature: 1.300000 Total energy: -190.113899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.113899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.113899 (E_RNA) where: Base-Base interactions energy: -97.277 where: short stacking energy: -52.066 Base-Backbone interact. energy: -0.850 local terms energy: -91.986728 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -17.675 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -5.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -157.865924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.865924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.865924 (E_RNA) where: Base-Base interactions energy: -66.029 where: short stacking energy: -54.568 Base-Backbone interact. energy: 0.564 local terms energy: -92.400815 where: bonds (distance) C4'-P energy: -13.224 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -9.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -497.140770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.140770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.140770 (E_RNA) where: Base-Base interactions energy: -334.188 where: short stacking energy: -152.771 Base-Backbone interact. energy: -0.042 local terms energy: -162.910167 where: bonds (distance) C4'-P energy: -33.918 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -461.924738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.924738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.924738 (E_RNA) where: Base-Base interactions energy: -303.736 where: short stacking energy: -145.321 Base-Backbone interact. energy: -0.164 local terms energy: -158.024461 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -33.877 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -44.715 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: 3 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -471.127283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.127283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.127283 (E_RNA) where: Base-Base interactions energy: -321.113 where: short stacking energy: -140.510 Base-Backbone interact. energy: -0.393 local terms energy: -149.621012 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -41.785 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: 10 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -442.956490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.956490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.956490 (E_RNA) where: Base-Base interactions energy: -307.321 where: short stacking energy: -131.082 Base-Backbone interact. energy: -0.539 local terms energy: -135.096188 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -35.308 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: 8 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -362.133796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.133796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.133796 (E_RNA) where: Base-Base interactions energy: -224.423 where: short stacking energy: -110.516 Base-Backbone interact. energy: -0.068 local terms energy: -137.643122 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -35.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -394.686483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.686483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.686483 (E_RNA) where: Base-Base interactions energy: -266.780 where: short stacking energy: -116.359 Base-Backbone interact. energy: -0.299 local terms energy: -127.607295 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -38.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -335.122926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.122926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.122926 (E_RNA) where: Base-Base interactions energy: -218.902 where: short stacking energy: -93.025 Base-Backbone interact. energy: -0.265 local terms energy: -115.955359 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -16.688 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -24.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -304.669369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.669369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.669369 (E_RNA) where: Base-Base interactions energy: -200.759 where: short stacking energy: -99.193 Base-Backbone interact. energy: -0.101 local terms energy: -103.809427 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -16.598 flat angles C4'-P-C4' energy: -20.148 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -23.918 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: 1 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -238.484343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.484343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.484343 (E_RNA) where: Base-Base interactions energy: -138.951 where: short stacking energy: -75.299 Base-Backbone interact. energy: -0.409 local terms energy: -99.123998 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -9.343 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: 10, replica: 6 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -133.794328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.794328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.794328 (E_RNA) where: Base-Base interactions energy: -57.667 where: short stacking energy: -41.907 Base-Backbone interact. energy: -0.143 local terms energy: -75.984600 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: 4.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -489.311283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.311283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.311283 (E_RNA) where: Base-Base interactions energy: -334.641 where: short stacking energy: -150.151 Base-Backbone interact. energy: -0.217 local terms energy: -154.453361 where: bonds (distance) C4'-P energy: -32.457 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -39.850 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: 2, replica: 9 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -474.679722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.679722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.679722 (E_RNA) where: Base-Base interactions energy: -304.145 where: short stacking energy: -148.342 Base-Backbone interact. energy: -0.051 local terms energy: -170.483597 where: bonds (distance) C4'-P energy: -36.117 bonds (distance) P-C4' energy: -33.673 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -48.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -464.024872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.024872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.024872 (E_RNA) where: Base-Base interactions energy: -306.004 where: short stacking energy: -128.006 Base-Backbone interact. energy: -0.414 local terms energy: -157.607032 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -32.298 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -37.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -408.541762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.541762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.541762 (E_RNA) where: Base-Base interactions energy: -265.710 where: short stacking energy: -122.441 Base-Backbone interact. energy: -0.622 local terms energy: -142.210164 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -33.490 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: 4 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -415.320140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.320140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.320140 (E_RNA) where: Base-Base interactions energy: -274.889 where: short stacking energy: -116.073 Base-Backbone interact. energy: -0.451 local terms energy: -139.980607 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -32.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -356.354626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.354626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.354626 (E_RNA) where: Base-Base interactions energy: -224.653 where: short stacking energy: -101.890 Base-Backbone interact. energy: 0.064 local terms energy: -131.765282 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -28.372 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: 7, replica: 2 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -341.263830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.263830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.263830 (E_RNA) where: Base-Base interactions energy: -220.292 where: short stacking energy: -105.416 Base-Backbone interact. energy: -0.218 local terms energy: -120.753291 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -26.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -309.121472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.121472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.121472 (E_RNA) where: Base-Base interactions energy: -194.412 where: short stacking energy: -91.635 Base-Backbone interact. energy: -0.683 local terms energy: -114.026094 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -10.371 tors. eta vs tors. theta energy: -20.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -153.427385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.427385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.427385 (E_RNA) where: Base-Base interactions energy: -65.001 where: short stacking energy: -54.242 Base-Backbone interact. energy: -1.278 local terms energy: -87.147993 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: 0.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -186.264818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.264818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.264818 (E_RNA) where: Base-Base interactions energy: -94.061 where: short stacking energy: -44.163 Base-Backbone interact. energy: -1.541 local terms energy: -90.663002 where: bonds (distance) C4'-P energy: -27.789 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -13.717 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -3.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -480.906049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.906049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.906049 (E_RNA) where: Base-Base interactions energy: -319.716 where: short stacking energy: -147.640 Base-Backbone interact. energy: -0.006 local terms energy: -161.184498 where: bonds (distance) C4'-P energy: -30.708 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -28.377 tors. eta vs tors. theta energy: -43.649 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: 3 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -483.376637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.376637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.376637 (E_RNA) where: Base-Base interactions energy: -330.176 where: short stacking energy: -148.836 Base-Backbone interact. energy: 2.736 local terms energy: -155.937466 where: bonds (distance) C4'-P energy: -31.514 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -44.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -448.699776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.699776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.699776 (E_RNA) where: Base-Base interactions energy: -289.044 where: short stacking energy: -139.123 Base-Backbone interact. energy: -0.398 local terms energy: -159.257712 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -33.942 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -45.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -425.490687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.490687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.490687 (E_RNA) where: Base-Base interactions energy: -272.297 where: short stacking energy: -113.383 Base-Backbone interact. energy: -0.397 local terms energy: -152.796189 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -32.067 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -38.857 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: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -414.542061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.542061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.542061 (E_RNA) where: Base-Base interactions energy: -275.763 where: short stacking energy: -107.182 Base-Backbone interact. energy: -0.643 local terms energy: -138.136741 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -34.202 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: 8 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -349.520387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.520387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.520387 (E_RNA) where: Base-Base interactions energy: -228.297 where: short stacking energy: -100.935 Base-Backbone interact. energy: -0.051 local terms energy: -121.172892 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -25.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -325.393964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.393964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.393964 (E_RNA) where: Base-Base interactions energy: -201.859 where: short stacking energy: -103.870 Base-Backbone interact. energy: -0.321 local terms energy: -123.213861 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -26.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -304.957903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.957903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.957903 (E_RNA) where: Base-Base interactions energy: -185.314 where: short stacking energy: -86.830 Base-Backbone interact. energy: -0.251 local terms energy: -119.393151 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -23.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -164.485173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.485173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.485173 (E_RNA) where: Base-Base interactions energy: -72.132 where: short stacking energy: -44.039 Base-Backbone interact. energy: -0.478 local terms energy: -91.874573 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -1.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -128.760743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.760743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.760743 (E_RNA) where: Base-Base interactions energy: -41.067 where: short stacking energy: -29.171 Base-Backbone interact. energy: 1.227 local terms energy: -88.921148 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -16.691 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: 1, replica: 3 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -493.834525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.834525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.834525 (E_RNA) where: Base-Base interactions energy: -337.567 where: short stacking energy: -151.216 Base-Backbone interact. energy: 0.417 local terms energy: -156.684102 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -42.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -484.971449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.971449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.971449 (E_RNA) where: Base-Base interactions energy: -331.529 where: short stacking energy: -157.507 Base-Backbone interact. energy: -0.605 local terms energy: -152.837601 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -46.520 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: 10 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -420.547840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.547840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.547840 (E_RNA) where: Base-Base interactions energy: -283.780 where: short stacking energy: -119.165 Base-Backbone interact. energy: -0.643 local terms energy: -136.125546 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -36.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -445.360909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.360909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.360909 (E_RNA) where: Base-Base interactions energy: -296.695 where: short stacking energy: -139.356 Base-Backbone interact. energy: -0.327 local terms energy: -148.339036 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -44.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -415.925145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.925145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.925145 (E_RNA) where: Base-Base interactions energy: -276.357 where: short stacking energy: -118.446 Base-Backbone interact. energy: -0.427 local terms energy: -139.140928 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -33.877 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -29.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -349.189237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.189237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.189237 (E_RNA) where: Base-Base interactions energy: -231.429 where: short stacking energy: -112.718 Base-Backbone interact. energy: -0.665 local terms energy: -117.095671 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -22.050 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -28.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -316.553465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.553465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.553465 (E_RNA) where: Base-Base interactions energy: -191.147 where: short stacking energy: -91.604 Base-Backbone interact. energy: -0.111 local terms energy: -125.295646 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -33.556 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -23.609 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: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -306.073792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.073792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.073792 (E_RNA) where: Base-Base interactions energy: -193.009 where: short stacking energy: -92.162 Base-Backbone interact. energy: -0.330 local terms energy: -112.734532 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -28.099 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: 9, replica: 6 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -157.904920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.904920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.904920 (E_RNA) where: Base-Base interactions energy: -67.837 where: short stacking energy: -45.728 Base-Backbone interact. energy: -1.579 local terms energy: -88.488902 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -18.860 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -4.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -135.743180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.743180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.743180 (E_RNA) where: Base-Base interactions energy: -41.775 where: short stacking energy: -38.076 Base-Backbone interact. energy: -0.351 local terms energy: -93.616485 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -22.822 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -1.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -497.128456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.128456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.128456 (E_RNA) where: Base-Base interactions energy: -328.239 where: short stacking energy: -147.224 Base-Backbone interact. energy: -0.047 local terms energy: -168.842138 where: bonds (distance) C4'-P energy: -30.410 bonds (distance) P-C4' energy: -33.355 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -45.464 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: 7 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -486.096210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.096210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.096210 (E_RNA) where: Base-Base interactions energy: -329.203 where: short stacking energy: -152.369 Base-Backbone interact. energy: -0.122 local terms energy: -156.771486 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -439.391387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.391387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.391387 (E_RNA) where: Base-Base interactions energy: -289.936 where: short stacking energy: -136.098 Base-Backbone interact. energy: -0.522 local terms energy: -148.933470 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -33.789 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -37.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -447.810583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.810583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.810583 (E_RNA) where: Base-Base interactions energy: -305.578 where: short stacking energy: -156.903 Base-Backbone interact. energy: -0.489 local terms energy: -141.743186 where: bonds (distance) C4'-P energy: -14.746 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -45.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -410.065154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.065154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.065154 (E_RNA) where: Base-Base interactions energy: -275.718 where: short stacking energy: -122.652 Base-Backbone interact. energy: -0.538 local terms energy: -133.809152 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -34.432 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: 8 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -348.929450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.929450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.929450 (E_RNA) where: Base-Base interactions energy: -218.789 where: short stacking energy: -105.256 Base-Backbone interact. energy: -0.378 local terms energy: -129.762193 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -30.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -310.147035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.147035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.147035 (E_RNA) where: Base-Base interactions energy: -194.241 where: short stacking energy: -88.424 Base-Backbone interact. energy: -0.743 local terms energy: -115.162736 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -14.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -304.566557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.566557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.566557 (E_RNA) where: Base-Base interactions energy: -185.457 where: short stacking energy: -88.108 Base-Backbone interact. energy: -1.085 local terms energy: -118.024436 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -25.128 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: 6 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -140.229350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.229350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.229350 (E_RNA) where: Base-Base interactions energy: -41.996 where: short stacking energy: -34.491 Base-Backbone interact. energy: 4.613 local terms energy: -102.846007 where: bonds (distance) C4'-P energy: -30.857 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -22.281 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: 10, replica: 1 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -132.898440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.898440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.898440 (E_RNA) where: Base-Base interactions energy: -42.558 where: short stacking energy: -39.596 Base-Backbone interact. energy: -0.478 local terms energy: -89.863139 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -21.166 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: 4.265 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: 1, replica: 7 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -502.104365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.104365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.104365 (E_RNA) where: Base-Base interactions energy: -342.504 where: short stacking energy: -153.663 Base-Backbone interact. energy: -0.139 local terms energy: -159.461846 where: bonds (distance) C4'-P energy: -31.765 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -42.679 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: 2, replica: 3 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -478.056608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.056608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.056608 (E_RNA) where: Base-Base interactions energy: -325.929 where: short stacking energy: -131.124 Base-Backbone interact. energy: -0.718 local terms energy: -151.409874 where: bonds (distance) C4'-P energy: -33.822 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -39.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -448.807857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.807857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.807857 (E_RNA) where: Base-Base interactions energy: -297.782 where: short stacking energy: -152.308 Base-Backbone interact. energy: -0.201 local terms energy: -150.824422 where: bonds (distance) C4'-P energy: -31.854 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -41.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -452.987033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.987033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.987033 (E_RNA) where: Base-Base interactions energy: -304.587 where: short stacking energy: -136.414 Base-Backbone interact. energy: -0.820 local terms energy: -147.579885 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -40.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -404.907214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.907214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.907214 (E_RNA) where: Base-Base interactions energy: -271.690 where: short stacking energy: -128.131 Base-Backbone interact. energy: -0.563 local terms energy: -132.653877 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -35.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -343.039387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.039387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.039387 (E_RNA) where: Base-Base interactions energy: -216.786 where: short stacking energy: -103.637 Base-Backbone interact. energy: -0.324 local terms energy: -125.929685 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -27.791 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: 2 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -307.072139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.072139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.072139 (E_RNA) where: Base-Base interactions energy: -192.790 where: short stacking energy: -86.307 Base-Backbone interact. energy: -1.451 local terms energy: -112.831134 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -21.412 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: 5 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -295.471295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.471295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.471295 (E_RNA) where: Base-Base interactions energy: -183.198 where: short stacking energy: -85.216 Base-Backbone interact. energy: -0.655 local terms energy: -111.618273 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -19.147 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: 1 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -137.437845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.437845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.437845 (E_RNA) where: Base-Base interactions energy: -57.958 where: short stacking energy: -46.178 Base-Backbone interact. energy: 0.733 local terms energy: -80.212438 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -7.800 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: 10, replica: 6 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -167.863116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.863116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.863116 (E_RNA) where: Base-Base interactions energy: -63.389 where: short stacking energy: -42.678 Base-Backbone interact. energy: -1.148 local terms energy: -103.326256 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -19.010 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: 257 Temperature: 0.900000 Total energy: -497.395400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.395400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.395400 (E_RNA) where: Base-Base interactions energy: -343.716 where: short stacking energy: -144.745 Base-Backbone interact. energy: 1.534 local terms energy: -155.213766 where: bonds (distance) C4'-P energy: -31.192 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -42.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -461.050496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.050496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.050496 (E_RNA) where: Base-Base interactions energy: -301.221 where: short stacking energy: -160.432 Base-Backbone interact. energy: -0.026 local terms energy: -159.804079 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -35.507 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -47.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -472.089769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.089769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.089769 (E_RNA) where: Base-Base interactions energy: -329.582 where: short stacking energy: -138.820 Base-Backbone interact. energy: -0.669 local terms energy: -141.838379 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -32.926 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -39.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -440.566161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.566161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.566161 (E_RNA) where: Base-Base interactions energy: -290.052 where: short stacking energy: -126.098 Base-Backbone interact. energy: -0.211 local terms energy: -150.302806 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -37.603 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: 5, replica: 4 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -424.811271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.811271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.811271 (E_RNA) where: Base-Base interactions energy: -275.819 where: short stacking energy: -117.332 Base-Backbone interact. energy: -0.231 local terms energy: -148.761640 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -34.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -352.397506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.397506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.397506 (E_RNA) where: Base-Base interactions energy: -222.858 where: short stacking energy: -116.930 Base-Backbone interact. energy: -0.925 local terms energy: -128.615073 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -30.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -336.379647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.379647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.379647 (E_RNA) where: Base-Base interactions energy: -205.299 where: short stacking energy: -100.079 Base-Backbone interact. energy: 0.346 local terms energy: -131.426937 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -29.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -316.973083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.973083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.973083 (E_RNA) where: Base-Base interactions energy: -202.654 where: short stacking energy: -101.304 Base-Backbone interact. energy: -0.967 local terms energy: -113.351780 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -26.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -145.047189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.047189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.047189 (E_RNA) where: Base-Base interactions energy: -60.508 where: short stacking energy: -36.140 Base-Backbone interact. energy: -0.905 local terms energy: -83.633936 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -3.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -141.799236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.799236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.799236 (E_RNA) where: Base-Base interactions energy: -58.561 where: short stacking energy: -39.642 Base-Backbone interact. energy: -0.696 local terms energy: -82.542791 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -21.164 flat angles P-C4'-P energy: -3.484 tors. eta vs tors. theta energy: -2.004 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: 1, replica: 9 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -480.369033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.369033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.369033 (E_RNA) where: Base-Base interactions energy: -316.763 where: short stacking energy: -166.347 Base-Backbone interact. energy: -0.045 local terms energy: -163.561616 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -51.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -482.433220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.433220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.433220 (E_RNA) where: Base-Base interactions energy: -330.377 where: short stacking energy: -144.795 Base-Backbone interact. energy: -0.400 local terms energy: -151.656382 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -34.888 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -41.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -445.423985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.423985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.423985 (E_RNA) where: Base-Base interactions energy: -307.668 where: short stacking energy: -135.709 Base-Backbone interact. energy: -0.740 local terms energy: -137.016393 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -36.903 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -35.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -464.632972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.632972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.632972 (E_RNA) where: Base-Base interactions energy: -327.080 where: short stacking energy: -134.824 Base-Backbone interact. energy: -0.868 local terms energy: -136.684825 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -40.787 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: 4 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -401.820540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.820540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.820540 (E_RNA) where: Base-Base interactions energy: -265.142 where: short stacking energy: -110.876 Base-Backbone interact. energy: -0.489 local terms energy: -136.189142 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -33.978 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: 2 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -356.944146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.944146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.944146 (E_RNA) where: Base-Base interactions energy: -236.273 where: short stacking energy: -111.854 Base-Backbone interact. energy: -0.623 local terms energy: -120.048419 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -28.311 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: 258 Temperature: 1.200000 Total energy: -333.212832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.212832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.212832 (E_RNA) where: Base-Base interactions energy: -206.535 where: short stacking energy: -98.805 Base-Backbone interact. energy: -0.153 local terms energy: -126.525014 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -30.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -297.241162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.241162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.241162 (E_RNA) where: Base-Base interactions energy: -177.530 where: short stacking energy: -87.046 Base-Backbone interact. energy: -0.303 local terms energy: -119.408098 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -28.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -153.432440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.432440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.432440 (E_RNA) where: Base-Base interactions energy: -51.601 where: short stacking energy: -51.601 Base-Backbone interact. energy: -0.246 local terms energy: -101.584879 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -17.236 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -14.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -133.424733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.424733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.424733 (E_RNA) where: Base-Base interactions energy: -36.380 where: short stacking energy: -34.015 Base-Backbone interact. energy: 0.579 local terms energy: -97.623456 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -32.670 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: 5.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -477.483000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.483000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.483000 (E_RNA) where: Base-Base interactions energy: -307.825 where: short stacking energy: -164.971 Base-Backbone interact. energy: -0.014 local terms energy: -169.643805 where: bonds (distance) C4'-P energy: -31.403 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -49.741 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: 2, replica: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -489.596505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.596505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.596505 (E_RNA) where: Base-Base interactions energy: -320.549 where: short stacking energy: -142.683 Base-Backbone interact. energy: -0.164 local terms energy: -168.882779 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -33.415 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -44.889 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: 10 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -440.771154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.771154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.771154 (E_RNA) where: Base-Base interactions energy: -304.225 where: short stacking energy: -125.373 Base-Backbone interact. energy: -0.545 local terms energy: -136.000358 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -37.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -450.902409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.902409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.902409 (E_RNA) where: Base-Base interactions energy: -304.972 where: short stacking energy: -118.787 Base-Backbone interact. energy: 0.104 local terms energy: -146.034617 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -32.826 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -42.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -409.777324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.777324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.777324 (E_RNA) where: Base-Base interactions energy: -271.406 where: short stacking energy: -125.081 Base-Backbone interact. energy: -0.135 local terms energy: -138.236380 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -35.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -362.572121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.572121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.572121 (E_RNA) where: Base-Base interactions energy: -229.521 where: short stacking energy: -105.922 Base-Backbone interact. energy: 0.306 local terms energy: -133.357148 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -28.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -338.085329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.085329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.085329 (E_RNA) where: Base-Base interactions energy: -193.389 where: short stacking energy: -105.463 Base-Backbone interact. energy: -0.914 local terms energy: -143.782402 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -35.077 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -31.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -318.000499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.000499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.000499 (E_RNA) where: Base-Base interactions energy: -205.691 where: short stacking energy: -98.537 Base-Backbone interact. energy: -0.083 local terms energy: -112.226062 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -18.838 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -25.237 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: 1 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -154.529860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.529860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.529860 (E_RNA) where: Base-Base interactions energy: -72.325 where: short stacking energy: -48.171 Base-Backbone interact. energy: -0.601 local terms energy: -81.604353 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: 6.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -146.036122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.036122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.036122 (E_RNA) where: Base-Base interactions energy: -76.194 where: short stacking energy: -39.866 Base-Backbone interact. energy: -0.827 local terms energy: -69.014399 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -11.630 flat angles P-C4'-P energy: -12.705 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: 1, replica: 9 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -488.273284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.273284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.273284 (E_RNA) where: Base-Base interactions energy: -317.225 where: short stacking energy: -165.401 Base-Backbone interact. energy: -0.042 local terms energy: -171.005852 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -52.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -487.794009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.794009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.794009 (E_RNA) where: Base-Base interactions energy: -324.734 where: short stacking energy: -148.145 Base-Backbone interact. energy: -0.045 local terms energy: -163.014908 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -461.915062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.915062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.915062 (E_RNA) where: Base-Base interactions energy: -314.635 where: short stacking energy: -137.668 Base-Backbone interact. energy: -0.096 local terms energy: -147.184802 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -44.435 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: 4, replica: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -438.046134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.046134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.046134 (E_RNA) where: Base-Base interactions energy: -293.141 where: short stacking energy: -120.197 Base-Backbone interact. energy: -0.404 local terms energy: -144.500731 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -39.923 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: 4 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -399.549013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.549013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.549013 (E_RNA) where: Base-Base interactions energy: -265.387 where: short stacking energy: -117.365 Base-Backbone interact. energy: -0.481 local terms energy: -133.681115 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -30.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -343.434407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.434407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.434407 (E_RNA) where: Base-Base interactions energy: -219.259 where: short stacking energy: -107.112 Base-Backbone interact. energy: -0.664 local terms energy: -123.512259 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -28.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -329.929728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.929728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.929728 (E_RNA) where: Base-Base interactions energy: -223.715 where: short stacking energy: -107.263 Base-Backbone interact. energy: -0.257 local terms energy: -105.958070 where: bonds (distance) C4'-P energy: -15.835 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -23.680 flat angles P-C4'-P energy: -11.881 tors. eta vs tors. theta energy: -29.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -329.930413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.930413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.930413 (E_RNA) where: Base-Base interactions energy: -200.378 where: short stacking energy: -99.126 Base-Backbone interact. energy: -0.310 local terms energy: -129.242483 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -30.444 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: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -159.168110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.168110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.168110 (E_RNA) where: Base-Base interactions energy: -71.698 where: short stacking energy: -38.114 Base-Backbone interact. energy: -0.872 local terms energy: -86.598429 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -16.960 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: 0.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -137.811476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.811476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.811476 (E_RNA) where: Base-Base interactions energy: -67.934 where: short stacking energy: -57.984 Base-Backbone interact. energy: 0.614 local terms energy: -70.490906 where: bonds (distance) C4'-P energy: -7.444 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -18.312 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -12.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -479.317541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.317541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.317541 (E_RNA) where: Base-Base interactions energy: -321.901 where: short stacking energy: -169.240 Base-Backbone interact. energy: -0.017 local terms energy: -157.400002 where: bonds (distance) C4'-P energy: -31.063 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -51.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -471.205975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.205975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.205975 (E_RNA) where: Base-Base interactions energy: -329.557 where: short stacking energy: -144.032 Base-Backbone interact. energy: 0.296 local terms energy: -141.944811 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -39.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -474.112958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.112958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.112958 (E_RNA) where: Base-Base interactions energy: -311.277 where: short stacking energy: -138.611 Base-Backbone interact. energy: 0.493 local terms energy: -163.328320 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -47.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -439.206117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.206117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.206117 (E_RNA) where: Base-Base interactions energy: -288.244 where: short stacking energy: -131.251 Base-Backbone interact. energy: -0.402 local terms energy: -150.559885 where: bonds (distance) C4'-P energy: -34.714 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -38.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -407.260326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.260326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.260326 (E_RNA) where: Base-Base interactions energy: -265.358 where: short stacking energy: -110.268 Base-Backbone interact. energy: -0.045 local terms energy: -141.856903 where: bonds (distance) C4'-P energy: -30.938 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -30.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -361.617157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.617157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.617157 (E_RNA) where: Base-Base interactions energy: -220.956 where: short stacking energy: -100.146 Base-Backbone interact. energy: -0.205 local terms energy: -140.455210 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -30.090 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: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -335.754903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.754903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.754903 (E_RNA) where: Base-Base interactions energy: -214.021 where: short stacking energy: -97.536 Base-Backbone interact. energy: -1.220 local terms energy: -120.513532 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -23.974 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: 8 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -293.021022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.021022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.021022 (E_RNA) where: Base-Base interactions energy: -177.774 where: short stacking energy: -85.819 Base-Backbone interact. energy: -0.903 local terms energy: -114.343810 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -16.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -161.442641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.442641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.442641 (E_RNA) where: Base-Base interactions energy: -71.594 where: short stacking energy: -33.288 Base-Backbone interact. energy: 1.337 local terms energy: -91.185646 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: 2.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -141.520960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.520960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.520960 (E_RNA) where: Base-Base interactions energy: -52.334 where: short stacking energy: -47.360 Base-Backbone interact. energy: -0.643 local terms energy: -88.544306 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -22.765 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: 2.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -500.399035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.399035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.399035 (E_RNA) where: Base-Base interactions energy: -348.116 where: short stacking energy: -147.871 Base-Backbone interact. energy: -0.554 local terms energy: -151.728763 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -36.576 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -38.892 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: 9 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -455.916506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.916506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.916506 (E_RNA) where: Base-Base interactions energy: -283.951 where: short stacking energy: -146.081 Base-Backbone interact. energy: -0.019 local terms energy: -171.946503 where: bonds (distance) C4'-P energy: -34.304 bonds (distance) P-C4' energy: -36.609 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -47.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -462.756003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.756003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.756003 (E_RNA) where: Base-Base interactions energy: -310.121 where: short stacking energy: -136.395 Base-Backbone interact. energy: -0.220 local terms energy: -152.414200 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -41.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -456.716130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.716130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.716130 (E_RNA) where: Base-Base interactions energy: -311.361 where: short stacking energy: -133.945 Base-Backbone interact. energy: -0.135 local terms energy: -145.220727 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -41.078 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: 5, replica: 4 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -399.221390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.221390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.221390 (E_RNA) where: Base-Base interactions energy: -255.729 where: short stacking energy: -126.351 Base-Backbone interact. energy: -0.063 local terms energy: -143.430155 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -32.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -329.841870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.841870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.841870 (E_RNA) where: Base-Base interactions energy: -195.951 where: short stacking energy: -92.217 Base-Backbone interact. energy: -0.573 local terms energy: -133.318199 where: bonds (distance) C4'-P energy: -30.773 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -25.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -339.509914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.509914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.509914 (E_RNA) where: Base-Base interactions energy: -201.996 where: short stacking energy: -96.697 Base-Backbone interact. energy: -0.464 local terms energy: -137.049750 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -28.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -300.318682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.318682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.318682 (E_RNA) where: Base-Base interactions energy: -197.102 where: short stacking energy: -90.864 Base-Backbone interact. energy: -0.252 local terms energy: -102.964380 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -18.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -143.770518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.770518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.770518 (E_RNA) where: Base-Base interactions energy: -51.663 where: short stacking energy: -28.416 Base-Backbone interact. energy: -0.354 local terms energy: -91.753540 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -20.592 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -5.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -157.389245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.389245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.389245 (E_RNA) where: Base-Base interactions energy: -67.819 where: short stacking energy: -63.673 Base-Backbone interact. energy: -0.635 local terms energy: -88.934572 where: bonds (distance) C4'-P energy: -12.428 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -18.138 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -13.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -494.094836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.094836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.094836 (E_RNA) where: Base-Base interactions energy: -345.462 where: short stacking energy: -138.422 Base-Backbone interact. energy: 1.255 local terms energy: -149.888467 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -42.588 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: 2, replica: 7 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -477.147196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.147196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.147196 (E_RNA) where: Base-Base interactions energy: -313.938 where: short stacking energy: -142.491 Base-Backbone interact. energy: 0.432 local terms energy: -163.640747 where: bonds (distance) C4'-P energy: -33.614 bonds (distance) P-C4' energy: -32.651 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -42.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -456.097219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.097219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.097219 (E_RNA) where: Base-Base interactions energy: -299.881 where: short stacking energy: -155.929 Base-Backbone interact. energy: 2.470 local terms energy: -158.686220 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -49.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -441.654179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.654179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.654179 (E_RNA) where: Base-Base interactions energy: -296.167 where: short stacking energy: -122.870 Base-Backbone interact. energy: -0.384 local terms energy: -145.102647 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -37.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -402.301200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.301200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.301200 (E_RNA) where: Base-Base interactions energy: -269.603 where: short stacking energy: -112.309 Base-Backbone interact. energy: 0.771 local terms energy: -133.468844 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -29.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -353.233109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.233109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.233109 (E_RNA) where: Base-Base interactions energy: -225.802 where: short stacking energy: -106.299 Base-Backbone interact. energy: -1.232 local terms energy: -126.199031 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -32.133 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -25.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -298.324601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.324601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.324601 (E_RNA) where: Base-Base interactions energy: -179.223 where: short stacking energy: -77.374 Base-Backbone interact. energy: -0.928 local terms energy: -118.173434 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -22.132 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: 8 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -317.792992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.792992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.792992 (E_RNA) where: Base-Base interactions energy: -207.959 where: short stacking energy: -109.302 Base-Backbone interact. energy: 1.357 local terms energy: -111.191260 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -29.242 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: 263 Temperature: 1.300000 Total energy: -141.337730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.337730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.337730 (E_RNA) where: Base-Base interactions energy: -52.767 where: short stacking energy: -49.234 Base-Backbone interact. energy: -0.319 local terms energy: -88.251925 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: 6.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -134.262940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.262940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.262940 (E_RNA) where: Base-Base interactions energy: -50.073 where: short stacking energy: -48.592 Base-Backbone interact. energy: -0.476 local terms energy: -83.714396 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -16.710 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: -6.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -494.903838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.903838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.903838 (E_RNA) where: Base-Base interactions energy: -343.847 where: short stacking energy: -157.171 Base-Backbone interact. energy: -0.132 local terms energy: -150.924301 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -43.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -468.871209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.871209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.871209 (E_RNA) where: Base-Base interactions energy: -318.309 where: short stacking energy: -145.441 Base-Backbone interact. energy: -0.602 local terms energy: -149.960258 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -36.229 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -41.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -450.523510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.523510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.523510 (E_RNA) where: Base-Base interactions energy: -303.129 where: short stacking energy: -129.637 Base-Backbone interact. energy: -0.559 local terms energy: -146.834891 where: bonds (distance) C4'-P energy: -33.702 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -34.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -448.850246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.850246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.850246 (E_RNA) where: Base-Base interactions energy: -296.114 where: short stacking energy: -145.980 Base-Backbone interact. energy: -0.729 local terms energy: -152.007874 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -357.345567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.345567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.345567 (E_RNA) where: Base-Base interactions energy: -221.848 where: short stacking energy: -113.275 Base-Backbone interact. energy: -0.394 local terms energy: -135.103237 where: bonds (distance) C4'-P energy: -30.608 bonds (distance) P-C4' energy: -36.100 flat angles C4'-P-C4' energy: -23.730 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -27.941 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: 4 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -389.823693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.823693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.823693 (E_RNA) where: Base-Base interactions energy: -265.069 where: short stacking energy: -101.883 Base-Backbone interact. energy: -0.178 local terms energy: -124.577233 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -32.305 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -26.321 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: 7, replica: 8 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -331.080985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.080985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.080985 (E_RNA) where: Base-Base interactions energy: -217.750 where: short stacking energy: -99.243 Base-Backbone interact. energy: -0.174 local terms energy: -113.157135 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -28.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -286.936529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.936529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.936529 (E_RNA) where: Base-Base interactions energy: -187.861 where: short stacking energy: -93.120 Base-Backbone interact. energy: -1.032 local terms energy: -98.043483 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -10.137 tors. eta vs tors. theta energy: -20.861 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: 6 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -158.415520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.415520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.415520 (E_RNA) where: Base-Base interactions energy: -72.993 where: short stacking energy: -65.287 Base-Backbone interact. energy: -0.896 local terms energy: -84.526212 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -22.065 flat angles P-C4'-P energy: -2.770 tors. eta vs tors. theta energy: -7.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -140.733376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.733376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.733376 (E_RNA) where: Base-Base interactions energy: -47.162 where: short stacking energy: -41.019 Base-Backbone interact. energy: -0.643 local terms energy: -92.927989 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: 0.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -489.685116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.685116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.685116 (E_RNA) where: Base-Base interactions energy: -329.273 where: short stacking energy: -141.429 Base-Backbone interact. energy: -0.726 local terms energy: -159.686121 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -41.523 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: 3 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -481.160075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.160075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.160075 (E_RNA) where: Base-Base interactions energy: -323.206 where: short stacking energy: -142.357 Base-Backbone interact. energy: -1.062 local terms energy: -156.892728 where: bonds (distance) C4'-P energy: -30.779 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -40.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -455.713022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.713022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.713022 (E_RNA) where: Base-Base interactions energy: -314.012 where: short stacking energy: -128.722 Base-Backbone interact. energy: -0.502 local terms energy: -141.199451 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -44.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -442.433743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.433743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.433743 (E_RNA) where: Base-Base interactions energy: -283.390 where: short stacking energy: -135.671 Base-Backbone interact. energy: -0.502 local terms energy: -158.541089 where: bonds (distance) C4'-P energy: -35.079 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -44.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -356.847752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.847752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.847752 (E_RNA) where: Base-Base interactions energy: -222.686 where: short stacking energy: -107.891 Base-Backbone interact. energy: -0.665 local terms energy: -133.496969 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -29.064 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: 4 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -390.371911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.371911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.371911 (E_RNA) where: Base-Base interactions energy: -253.263 where: short stacking energy: -122.062 Base-Backbone interact. energy: -0.623 local terms energy: -136.485459 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -33.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -320.291405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.291405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.291405 (E_RNA) where: Base-Base interactions energy: -206.806 where: short stacking energy: -92.688 Base-Backbone interact. energy: -0.060 local terms energy: -113.425591 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -19.968 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: 5 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -330.661682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.661682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.661682 (E_RNA) where: Base-Base interactions energy: -212.439 where: short stacking energy: -103.969 Base-Backbone interact. energy: -0.332 local terms energy: -117.891074 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -27.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -178.583461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.583461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.583461 (E_RNA) where: Base-Base interactions energy: -97.211 where: short stacking energy: -51.631 Base-Backbone interact. energy: -0.942 local terms energy: -80.430220 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -15.046 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: -0.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -133.671837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.671837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.671837 (E_RNA) where: Base-Base interactions energy: -49.493 where: short stacking energy: -36.524 Base-Backbone interact. energy: -0.163 local terms energy: -84.016259 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -16.465 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -5.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -487.043994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.043994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.043994 (E_RNA) where: Base-Base interactions energy: -328.149 where: short stacking energy: -144.021 Base-Backbone interact. energy: -0.393 local terms energy: -158.502026 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -45.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -483.621134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.621134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.621134 (E_RNA) where: Base-Base interactions energy: -325.409 where: short stacking energy: -154.400 Base-Backbone interact. energy: -0.223 local terms energy: -157.988915 where: bonds (distance) C4'-P energy: -30.567 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -45.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -439.940045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.940045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.940045 (E_RNA) where: Base-Base interactions energy: -297.038 where: short stacking energy: -146.004 Base-Backbone interact. energy: 0.641 local terms energy: -143.542766 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -42.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -440.679362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.679362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.679362 (E_RNA) where: Base-Base interactions energy: -296.313 where: short stacking energy: -134.470 Base-Backbone interact. energy: -0.530 local terms energy: -143.836477 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -40.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -417.232301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.232301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.232301 (E_RNA) where: Base-Base interactions energy: -274.389 where: short stacking energy: -116.095 Base-Backbone interact. energy: -0.914 local terms energy: -141.929646 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -34.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -344.504931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.504931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.504931 (E_RNA) where: Base-Base interactions energy: -214.861 where: short stacking energy: -98.161 Base-Backbone interact. energy: -0.268 local terms energy: -129.376484 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -22.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -348.659948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.659948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.659948 (E_RNA) where: Base-Base interactions energy: -228.836 where: short stacking energy: -110.438 Base-Backbone interact. energy: -0.514 local terms energy: -119.309646 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -29.845 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: 8, replica: 8 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -333.690990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.690990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.690990 (E_RNA) where: Base-Base interactions energy: -214.374 where: short stacking energy: -102.848 Base-Backbone interact. energy: -0.201 local terms energy: -119.115552 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -32.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -226.341984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.341984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.341984 (E_RNA) where: Base-Base interactions energy: -125.571 where: short stacking energy: -55.452 Base-Backbone interact. energy: -0.047 local terms energy: -100.724551 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -13.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -128.340038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.340038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.340038 (E_RNA) where: Base-Base interactions energy: -48.402 where: short stacking energy: -41.416 Base-Backbone interact. energy: -0.843 local terms energy: -79.094359 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -20.398 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: 0.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -491.470959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.470959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.470959 (E_RNA) where: Base-Base interactions energy: -334.237 where: short stacking energy: -147.372 Base-Backbone interact. energy: -1.640 local terms energy: -155.594732 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -46.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -475.828542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.828542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.828542 (E_RNA) where: Base-Base interactions energy: -323.008 where: short stacking energy: -149.067 Base-Backbone interact. energy: -0.735 local terms energy: -152.085382 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -41.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -440.535854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.535854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.535854 (E_RNA) where: Base-Base interactions energy: -297.223 where: short stacking energy: -141.030 Base-Backbone interact. energy: -0.342 local terms energy: -142.971506 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -39.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -427.095957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.095957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.095957 (E_RNA) where: Base-Base interactions energy: -288.596 where: short stacking energy: -133.213 Base-Backbone interact. energy: -0.295 local terms energy: -138.204996 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -34.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -439.988025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.988025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.988025 (E_RNA) where: Base-Base interactions energy: -289.771 where: short stacking energy: -117.855 Base-Backbone interact. energy: -1.225 local terms energy: -148.992510 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -35.332 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: 2 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -347.046326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.046326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.046326 (E_RNA) where: Base-Base interactions energy: -206.647 where: short stacking energy: -95.953 Base-Backbone interact. energy: -0.171 local terms energy: -140.228821 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -26.709 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: 5 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -310.947941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.947941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.947941 (E_RNA) where: Base-Base interactions energy: -192.441 where: short stacking energy: -88.673 Base-Backbone interact. energy: -0.475 local terms energy: -118.031947 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -9.966 tors. eta vs tors. theta energy: -23.007 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: 8 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -327.921664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.921664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.921664 (E_RNA) where: Base-Base interactions energy: -208.670 where: short stacking energy: -96.725 Base-Backbone interact. energy: -0.301 local terms energy: -118.951482 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -24.137 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: 9, replica: 6 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -211.003816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.003816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.003816 (E_RNA) where: Base-Base interactions energy: -123.125 where: short stacking energy: -60.790 Base-Backbone interact. energy: 0.125 local terms energy: -88.002944 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -20.321 flat angles P-C4'-P energy: -15.248 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: 10, replica: 1 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -130.078433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.078433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.078433 (E_RNA) where: Base-Base interactions energy: -39.411 where: short stacking energy: -34.952 Base-Backbone interact. energy: -0.240 local terms energy: -90.427222 where: bonds (distance) C4'-P energy: -32.465 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -14.323 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: 3 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -508.433533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.433533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.433533 (E_RNA) where: Base-Base interactions energy: -338.525 where: short stacking energy: -154.546 Base-Backbone interact. energy: -0.371 local terms energy: -169.536906 where: bonds (distance) C4'-P energy: -32.001 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -35.313 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -48.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -478.272469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.272469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.272469 (E_RNA) where: Base-Base interactions energy: -319.969 where: short stacking energy: -143.966 Base-Backbone interact. energy: -0.057 local terms energy: -158.246860 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -33.442 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -44.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -429.440788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.440788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.440788 (E_RNA) where: Base-Base interactions energy: -281.431 where: short stacking energy: -142.125 Base-Backbone interact. energy: -0.319 local terms energy: -147.690470 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -44.636 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: 4 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -432.574001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.574001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.574001 (E_RNA) where: Base-Base interactions energy: -272.655 where: short stacking energy: -116.545 Base-Backbone interact. energy: -0.192 local terms energy: -159.727496 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -33.117 flat angles C4'-P-C4' energy: -35.369 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -35.192 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: 10 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -429.366973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.366973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.366973 (E_RNA) where: Base-Base interactions energy: -290.364 where: short stacking energy: -123.763 Base-Backbone interact. energy: -0.140 local terms energy: -138.863040 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -33.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -347.049683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.049683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.049683 (E_RNA) where: Base-Base interactions energy: -225.923 where: short stacking energy: -100.268 Base-Backbone interact. energy: 0.355 local terms energy: -121.481968 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -26.477 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: 7, replica: 8 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -325.948412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.948412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.948412 (E_RNA) where: Base-Base interactions energy: -206.344 where: short stacking energy: -98.273 Base-Backbone interact. energy: -0.493 local terms energy: -119.111850 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -23.221 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: 268 Temperature: 1.250000 Total energy: -290.187893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.187893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.187893 (E_RNA) where: Base-Base interactions energy: -185.992 where: short stacking energy: -72.196 Base-Backbone interact. energy: -0.620 local terms energy: -103.575821 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -12.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -164.723044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.723044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.723044 (E_RNA) where: Base-Base interactions energy: -69.374 where: short stacking energy: -44.637 Base-Backbone interact. energy: -1.337 local terms energy: -94.012526 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -19.969 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -4.859 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: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -146.469652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.469652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.469652 (E_RNA) where: Base-Base interactions energy: -60.053 where: short stacking energy: -52.091 Base-Backbone interact. energy: -0.562 local terms energy: -85.854973 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -15.965 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -3.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -482.797899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.797899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.797899 (E_RNA) where: Base-Base interactions energy: -330.541 where: short stacking energy: -148.669 Base-Backbone interact. energy: -0.755 local terms energy: -151.501284 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -36.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -476.321256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.321256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.321256 (E_RNA) where: Base-Base interactions energy: -322.476 where: short stacking energy: -141.282 Base-Backbone interact. energy: 1.045 local terms energy: -154.889989 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -43.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -449.420209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.420209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.420209 (E_RNA) where: Base-Base interactions energy: -296.987 where: short stacking energy: -149.030 Base-Backbone interact. energy: -0.114 local terms energy: -152.318864 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -41.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -447.052976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.052976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.052976 (E_RNA) where: Base-Base interactions energy: -311.544 where: short stacking energy: -136.085 Base-Backbone interact. energy: -0.835 local terms energy: -134.674318 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -40.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -419.397959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.397959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.397959 (E_RNA) where: Base-Base interactions energy: -284.007 where: short stacking energy: -121.832 Base-Backbone interact. energy: 2.621 local terms energy: -138.012772 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -32.791 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: 269 Temperature: 1.150000 Total energy: -350.205772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.205772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.205772 (E_RNA) where: Base-Base interactions energy: -223.821 where: short stacking energy: -108.728 Base-Backbone interact. energy: 0.566 local terms energy: -126.950828 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -26.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -314.748424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.748424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.748424 (E_RNA) where: Base-Base interactions energy: -179.788 where: short stacking energy: -92.489 Base-Backbone interact. energy: -0.321 local terms energy: -134.639551 where: bonds (distance) C4'-P energy: -30.228 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -27.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -279.839232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.839232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.839232 (E_RNA) where: Base-Base interactions energy: -180.913 where: short stacking energy: -92.477 Base-Backbone interact. energy: -0.366 local terms energy: -98.559431 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -21.734 flat angles P-C4'-P energy: -7.776 tors. eta vs tors. theta energy: -22.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -154.814658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.814658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.814658 (E_RNA) where: Base-Base interactions energy: -62.543 where: short stacking energy: -40.206 Base-Backbone interact. energy: -1.450 local terms energy: -90.821852 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -19.451 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: 2.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -129.371823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.371823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.371823 (E_RNA) where: Base-Base interactions energy: -43.159 where: short stacking energy: -33.504 Base-Backbone interact. energy: -0.215 local terms energy: -85.998031 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -0.208 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: 3 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -506.265248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.265248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.265248 (E_RNA) where: Base-Base interactions energy: -349.965 where: short stacking energy: -144.046 Base-Backbone interact. energy: -0.449 local terms energy: -155.851202 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -40.404 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: 7 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -481.711502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.711502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.711502 (E_RNA) where: Base-Base interactions energy: -318.963 where: short stacking energy: -135.912 Base-Backbone interact. energy: -0.139 local terms energy: -162.609738 where: bonds (distance) C4'-P energy: -31.669 bonds (distance) P-C4' energy: -31.841 flat angles C4'-P-C4' energy: -36.156 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -43.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -454.091677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.091677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.091677 (E_RNA) where: Base-Base interactions energy: -291.766 where: short stacking energy: -158.061 Base-Backbone interact. energy: -0.224 local terms energy: -162.101355 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -43.736 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: 10 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -449.338814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.338814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.338814 (E_RNA) where: Base-Base interactions energy: -297.935 where: short stacking energy: -126.120 Base-Backbone interact. energy: -0.717 local terms energy: -150.686047 where: bonds (distance) C4'-P energy: -32.085 bonds (distance) P-C4' energy: -33.440 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -34.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -418.120267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.120267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.120267 (E_RNA) where: Base-Base interactions energy: -289.793 where: short stacking energy: -122.858 Base-Backbone interact. energy: -0.777 local terms energy: -127.550397 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -29.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -344.550453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.550453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.550453 (E_RNA) where: Base-Base interactions energy: -221.871 where: short stacking energy: -113.117 Base-Backbone interact. energy: -0.057 local terms energy: -122.622257 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -36.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -330.617147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.617147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.617147 (E_RNA) where: Base-Base interactions energy: -206.323 where: short stacking energy: -104.705 Base-Backbone interact. energy: -0.241 local terms energy: -124.053107 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -26.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -304.040129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.040129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.040129 (E_RNA) where: Base-Base interactions energy: -190.665 where: short stacking energy: -81.729 Base-Backbone interact. energy: -0.311 local terms energy: -113.063940 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -13.948 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -25.514 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: 1 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -140.903205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.903205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.903205 (E_RNA) where: Base-Base interactions energy: -49.723 where: short stacking energy: -41.052 Base-Backbone interact. energy: -0.419 local terms energy: -90.761508 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -11.768 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: 10, replica: 6 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -139.840704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.840704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.840704 (E_RNA) where: Base-Base interactions energy: -51.786 where: short stacking energy: -45.432 Base-Backbone interact. energy: -0.347 local terms energy: -87.708475 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -8.119 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: 1, replica: 3 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -490.940746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.940746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.940746 (E_RNA) where: Base-Base interactions energy: -340.525 where: short stacking energy: -143.859 Base-Backbone interact. energy: -0.532 local terms energy: -149.883161 where: bonds (distance) C4'-P energy: -31.565 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -38.005 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: 7 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -472.383196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.383196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.383196 (E_RNA) where: Base-Base interactions energy: -322.671 where: short stacking energy: -137.232 Base-Backbone interact. energy: -0.228 local terms energy: -149.484459 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -36.250 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -40.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -444.847652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.847652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.847652 (E_RNA) where: Base-Base interactions energy: -285.229 where: short stacking energy: -150.757 Base-Backbone interact. energy: -0.259 local terms energy: -159.359992 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -34.610 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -48.716 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: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -421.746684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.746684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.746684 (E_RNA) where: Base-Base interactions energy: -284.593 where: short stacking energy: -109.403 Base-Backbone interact. energy: -0.977 local terms energy: -136.176836 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -31.081 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: 5, replica: 10 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -427.083467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.083467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.083467 (E_RNA) where: Base-Base interactions energy: -295.801 where: short stacking energy: -127.055 Base-Backbone interact. energy: -0.305 local terms energy: -130.977711 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -35.524 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: 2 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -332.788851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.788851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.788851 (E_RNA) where: Base-Base interactions energy: -195.576 where: short stacking energy: -82.863 Base-Backbone interact. energy: -0.492 local terms energy: -136.721454 where: bonds (distance) C4'-P energy: -32.272 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -28.306 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: 8 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -345.173854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.173854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.173854 (E_RNA) where: Base-Base interactions energy: -216.559 where: short stacking energy: -101.118 Base-Backbone interact. energy: -0.615 local terms energy: -128.000298 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -28.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -305.922249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.922249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.922249 (E_RNA) where: Base-Base interactions energy: -188.333 where: short stacking energy: -77.392 Base-Backbone interact. energy: -0.381 local terms energy: -117.207504 where: bonds (distance) C4'-P energy: -32.893 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -19.823 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: 9, replica: 1 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -156.035008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.035008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.035008 (E_RNA) where: Base-Base interactions energy: -59.611 where: short stacking energy: -58.734 Base-Backbone interact. energy: -0.283 local terms energy: -96.140885 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -23.606 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -4.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -132.378103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.378103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.378103 (E_RNA) where: Base-Base interactions energy: -53.123 where: short stacking energy: -37.485 Base-Backbone interact. energy: 0.156 local terms energy: -79.410443 where: bonds (distance) C4'-P energy: -31.638 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -17.984 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: 10.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -485.809841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.809841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.809841 (E_RNA) where: Base-Base interactions energy: -326.045 where: short stacking energy: -148.273 Base-Backbone interact. energy: -0.335 local terms energy: -159.429736 where: bonds (distance) C4'-P energy: -29.971 bonds (distance) P-C4' energy: -31.796 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -43.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -486.761408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.761408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.761408 (E_RNA) where: Base-Base interactions energy: -345.045 where: short stacking energy: -144.410 Base-Backbone interact. energy: -0.499 local terms energy: -141.217519 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -33.313 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -38.803 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: 272 Temperature: 1.000000 Total energy: -441.170613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.170613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.170613 (E_RNA) where: Base-Base interactions energy: -289.871 where: short stacking energy: -150.294 Base-Backbone interact. energy: -0.315 local terms energy: -150.983778 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -45.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -418.313521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.313521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.313521 (E_RNA) where: Base-Base interactions energy: -283.211 where: short stacking energy: -121.956 Base-Backbone interact. energy: -0.132 local terms energy: -134.970569 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -32.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -343.850785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.850785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.850785 (E_RNA) where: Base-Base interactions energy: -215.569 where: short stacking energy: -105.601 Base-Backbone interact. energy: -0.301 local terms energy: -127.980799 where: bonds (distance) C4'-P energy: -15.755 bonds (distance) P-C4' energy: -33.389 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -30.881 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: 6, replica: 10 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -418.143541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.143541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.143541 (E_RNA) where: Base-Base interactions energy: -282.036 where: short stacking energy: -114.229 Base-Backbone interact. energy: -0.262 local terms energy: -135.845749 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -31.013 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: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -323.000615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.000615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.000615 (E_RNA) where: Base-Base interactions energy: -200.644 where: short stacking energy: -92.596 Base-Backbone interact. energy: -0.652 local terms energy: -121.705234 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -22.941 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: 8 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -302.819973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.819973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.819973 (E_RNA) where: Base-Base interactions energy: -193.742 where: short stacking energy: -96.139 Base-Backbone interact. energy: -0.355 local terms energy: -108.723188 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -14.800 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -20.793 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: 9, replica: 1 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -148.215066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.215066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.215066 (E_RNA) where: Base-Base interactions energy: -64.185 where: short stacking energy: -43.505 Base-Backbone interact. energy: -0.568 local terms energy: -83.461443 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -2.436 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: 6 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -141.708997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.708997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.708997 (E_RNA) where: Base-Base interactions energy: -63.081 where: short stacking energy: -56.191 Base-Backbone interact. energy: 1.458 local terms energy: -80.086587 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -8.620 tors. eta vs tors. theta energy: -4.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -485.095211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.095211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.095211 (E_RNA) where: Base-Base interactions energy: -323.732 where: short stacking energy: -144.879 Base-Backbone interact. energy: -0.272 local terms energy: -161.091219 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -42.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -443.574395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.574395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.574395 (E_RNA) where: Base-Base interactions energy: -292.531 where: short stacking energy: -149.003 Base-Backbone interact. energy: -0.226 local terms energy: -150.816929 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -41.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -475.710443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.710443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.710443 (E_RNA) where: Base-Base interactions energy: -327.926 where: short stacking energy: -135.033 Base-Backbone interact. energy: -0.080 local terms energy: -147.704449 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -38.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -421.537883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.537883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.537883 (E_RNA) where: Base-Base interactions energy: -277.801 where: short stacking energy: -129.074 Base-Backbone interact. energy: -0.151 local terms energy: -143.586520 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -34.682 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: 2 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -345.850879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.850879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.850879 (E_RNA) where: Base-Base interactions energy: -215.862 where: short stacking energy: -105.188 Base-Backbone interact. energy: -0.962 local terms energy: -129.027314 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -26.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -376.878655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.878655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.878655 (E_RNA) where: Base-Base interactions energy: -263.487 where: short stacking energy: -103.247 Base-Backbone interact. energy: -0.968 local terms energy: -112.423628 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -21.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -319.792103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.792103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.792103 (E_RNA) where: Base-Base interactions energy: -198.839 where: short stacking energy: -85.417 Base-Backbone interact. energy: -0.389 local terms energy: -120.564166 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -21.741 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: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -314.917088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.917088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.917088 (E_RNA) where: Base-Base interactions energy: -190.286 where: short stacking energy: -94.452 Base-Backbone interact. energy: -0.704 local terms energy: -123.927648 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -26.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -151.109609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.109609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.109609 (E_RNA) where: Base-Base interactions energy: -50.227 where: short stacking energy: -46.703 Base-Backbone interact. energy: -0.357 local terms energy: -100.525366 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -2.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -132.445876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.445876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.445876 (E_RNA) where: Base-Base interactions energy: -53.517 where: short stacking energy: -53.617 Base-Backbone interact. energy: -0.345 local terms energy: -78.583536 where: bonds (distance) C4'-P energy: -11.435 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -22.290 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -2.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -487.448871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.448871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.448871 (E_RNA) where: Base-Base interactions energy: -326.313 where: short stacking energy: -146.927 Base-Backbone interact. energy: 1.985 local terms energy: -163.121608 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -32.904 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -46.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -451.582416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.582416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.582416 (E_RNA) where: Base-Base interactions energy: -299.951 where: short stacking energy: -144.935 Base-Backbone interact. energy: -0.607 local terms energy: -151.024438 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -45.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -434.683541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.683541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.683541 (E_RNA) where: Base-Base interactions energy: -288.200 where: short stacking energy: -133.190 Base-Backbone interact. energy: -0.135 local terms energy: -146.348884 where: bonds (distance) C4'-P energy: -32.578 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -35.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -449.338319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.338319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.338319 (E_RNA) where: Base-Base interactions energy: -302.461 where: short stacking energy: -141.282 Base-Backbone interact. energy: -1.211 local terms energy: -145.666347 where: bonds (distance) C4'-P energy: -31.636 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -38.996 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: 10 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -402.168942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.168942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.168942 (E_RNA) where: Base-Base interactions energy: -269.285 where: short stacking energy: -112.495 Base-Backbone interact. energy: -0.381 local terms energy: -132.502973 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -34.793 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -32.116 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: 2 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -337.269639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.269639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.269639 (E_RNA) where: Base-Base interactions energy: -214.123 where: short stacking energy: -95.154 Base-Backbone interact. energy: -0.534 local terms energy: -122.612593 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -21.005 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: 8 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -337.740803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.740803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.740803 (E_RNA) where: Base-Base interactions energy: -207.504 where: short stacking energy: -97.931 Base-Backbone interact. energy: 0.191 local terms energy: -130.428299 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -35.103 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -24.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -325.866351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.866351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.866351 (E_RNA) where: Base-Base interactions energy: -194.526 where: short stacking energy: -114.509 Base-Backbone interact. energy: -0.263 local terms energy: -131.077099 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -33.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -132.763814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.763814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.763814 (E_RNA) where: Base-Base interactions energy: -49.410 where: short stacking energy: -30.274 Base-Backbone interact. energy: -0.598 local terms energy: -82.755156 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -22.823 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: 6.288 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: 6 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -166.646906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.646906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.646906 (E_RNA) where: Base-Base interactions energy: -74.224 where: short stacking energy: -52.074 Base-Backbone interact. energy: -0.619 local terms energy: -91.803906 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -16.524 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -7.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -486.627743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.627743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.627743 (E_RNA) where: Base-Base interactions energy: -329.971 where: short stacking energy: -138.584 Base-Backbone interact. energy: -0.253 local terms energy: -156.403166 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -33.267 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -43.475 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: 9 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -469.812573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.812573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.812573 (E_RNA) where: Base-Base interactions energy: -300.918 where: short stacking energy: -162.316 Base-Backbone interact. energy: -0.038 local terms energy: -168.856980 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -51.283 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: 4 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -435.132107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.132107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.132107 (E_RNA) where: Base-Base interactions energy: -292.663 where: short stacking energy: -130.880 Base-Backbone interact. energy: -1.053 local terms energy: -141.415418 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -38.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -425.366346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.366346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.366346 (E_RNA) where: Base-Base interactions energy: -288.518 where: short stacking energy: -120.082 Base-Backbone interact. energy: -0.750 local terms energy: -136.098823 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -31.821 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: 5, replica: 3 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -431.044505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.044505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.044505 (E_RNA) where: Base-Base interactions energy: -290.925 where: short stacking energy: -121.458 Base-Backbone interact. energy: -0.414 local terms energy: -139.705658 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -34.705 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: 8 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -341.285730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.285730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.285730 (E_RNA) where: Base-Base interactions energy: -211.434 where: short stacking energy: -111.630 Base-Backbone interact. energy: -0.316 local terms energy: -129.535547 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -29.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -333.228960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.228960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.228960 (E_RNA) where: Base-Base interactions energy: -215.011 where: short stacking energy: -109.592 Base-Backbone interact. energy: -0.094 local terms energy: -118.124050 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -28.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -313.617507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.617507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.617507 (E_RNA) where: Base-Base interactions energy: -196.010 where: short stacking energy: -90.271 Base-Backbone interact. energy: -0.998 local terms energy: -116.609351 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -24.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -144.897754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.897754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.897754 (E_RNA) where: Base-Base interactions energy: -60.517 where: short stacking energy: -53.931 Base-Backbone interact. energy: 1.787 local terms energy: -86.168226 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -13.224 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: 10, replica: 6 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -133.807082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.807082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.807082 (E_RNA) where: Base-Base interactions energy: -48.320 where: short stacking energy: -34.091 Base-Backbone interact. energy: 0.046 local terms energy: -85.532869 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -19.540 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -1.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -467.426612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.426612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.426612 (E_RNA) where: Base-Base interactions energy: -300.156 where: short stacking energy: -146.192 Base-Backbone interact. energy: -0.116 local terms energy: -167.154792 where: bonds (distance) C4'-P energy: -32.268 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -45.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -483.226788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.226788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.226788 (E_RNA) where: Base-Base interactions energy: -340.058 where: short stacking energy: -138.673 Base-Backbone interact. energy: -0.706 local terms energy: -142.462217 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -24.092 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -41.157 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: 3, replica: 4 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -432.916825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.916825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.916825 (E_RNA) where: Base-Base interactions energy: -294.449 where: short stacking energy: -137.568 Base-Backbone interact. energy: -0.192 local terms energy: -138.276111 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -32.853 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -37.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -438.412619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.412619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.412619 (E_RNA) where: Base-Base interactions energy: -296.832 where: short stacking energy: -120.230 Base-Backbone interact. energy: -0.546 local terms energy: -141.034785 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -34.291 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: 3 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -437.860351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.860351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.860351 (E_RNA) where: Base-Base interactions energy: -290.365 where: short stacking energy: -123.115 Base-Backbone interact. energy: -1.710 local terms energy: -145.785519 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -37.150 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: 8 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -329.110135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.110135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.110135 (E_RNA) where: Base-Base interactions energy: -197.782 where: short stacking energy: -99.001 Base-Backbone interact. energy: 0.512 local terms energy: -131.840536 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -24.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -329.420961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.420961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.420961 (E_RNA) where: Base-Base interactions energy: -218.315 where: short stacking energy: -98.750 Base-Backbone interact. energy: -0.483 local terms energy: -110.622739 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -21.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -282.633565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.633565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.633565 (E_RNA) where: Base-Base interactions energy: -172.307 where: short stacking energy: -84.155 Base-Backbone interact. energy: -0.131 local terms energy: -110.194963 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -17.155 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: 6 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -139.016713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.016713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.016713 (E_RNA) where: Base-Base interactions energy: -55.698 where: short stacking energy: -52.886 Base-Backbone interact. energy: 1.208 local terms energy: -84.526797 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -15.118 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -1.807 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: 10, replica: 1 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -139.866571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.866571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.866571 (E_RNA) where: Base-Base interactions energy: -56.332 where: short stacking energy: -47.944 Base-Backbone interact. energy: 1.414 local terms energy: -84.948646 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -9.166 tors. eta vs tors. theta energy: -3.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -473.246368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.246368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.246368 (E_RNA) where: Base-Base interactions energy: -300.740 where: short stacking energy: -161.009 Base-Backbone interact. energy: -0.031 local terms energy: -172.475408 where: bonds (distance) C4'-P energy: -31.375 bonds (distance) P-C4' energy: -32.883 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -50.840 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: 2, replica: 7 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -475.507138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.507138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.507138 (E_RNA) where: Base-Base interactions energy: -324.732 where: short stacking energy: -132.230 Base-Backbone interact. energy: -0.775 local terms energy: -150.000732 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -40.819 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: 4 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -436.175417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.175417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.175417 (E_RNA) where: Base-Base interactions energy: -289.844 where: short stacking energy: -127.539 Base-Backbone interact. energy: -0.895 local terms energy: -145.436429 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -35.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -442.057245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.057245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.057245 (E_RNA) where: Base-Base interactions energy: -294.532 where: short stacking energy: -123.370 Base-Backbone interact. energy: -0.328 local terms energy: -147.197056 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -37.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -428.718354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.718354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.718354 (E_RNA) where: Base-Base interactions energy: -293.159 where: short stacking energy: -124.428 Base-Backbone interact. energy: 0.542 local terms energy: -136.100937 where: bonds (distance) C4'-P energy: -28.174 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -34.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -361.018590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.018590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.018590 (E_RNA) where: Base-Base interactions energy: -228.013 where: short stacking energy: -103.313 Base-Backbone interact. energy: -0.401 local terms energy: -132.605159 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -30.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -328.212828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.212828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.212828 (E_RNA) where: Base-Base interactions energy: -206.975 where: short stacking energy: -102.484 Base-Backbone interact. energy: 0.645 local terms energy: -121.882852 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -33.302 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -21.911 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: 8, replica: 5 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -303.721775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.721775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.721775 (E_RNA) where: Base-Base interactions energy: -180.077 where: short stacking energy: -96.075 Base-Backbone interact. energy: 0.016 local terms energy: -123.660588 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -26.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -148.320028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.320028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.320028 (E_RNA) where: Base-Base interactions energy: -53.241 where: short stacking energy: -45.286 Base-Backbone interact. energy: -0.601 local terms energy: -94.478697 where: bonds (distance) C4'-P energy: -30.935 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: 0.584 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: 1 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -134.950640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.950640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.950640 (E_RNA) where: Base-Base interactions energy: -45.697 where: short stacking energy: -35.077 Base-Backbone interact. energy: -0.388 local terms energy: -88.865120 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -30.700 flat angles C4'-P-C4' energy: -16.497 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -2.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -473.285130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.285130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.285130 (E_RNA) where: Base-Base interactions energy: -327.929 where: short stacking energy: -141.830 Base-Backbone interact. energy: -0.842 local terms energy: -144.513491 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -39.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -454.176210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.176210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.176210 (E_RNA) where: Base-Base interactions energy: -304.093 where: short stacking energy: -153.582 Base-Backbone interact. energy: -0.042 local terms energy: -150.041966 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -42.814 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: 3 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -469.608738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.608738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.608738 (E_RNA) where: Base-Base interactions energy: -322.894 where: short stacking energy: -145.181 Base-Backbone interact. energy: -0.201 local terms energy: -146.514112 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -41.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -430.490883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.490883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.490883 (E_RNA) where: Base-Base interactions energy: -276.745 where: short stacking energy: -124.355 Base-Backbone interact. energy: -0.943 local terms energy: -152.802896 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -41.895 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: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -436.947689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.947689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.947689 (E_RNA) where: Base-Base interactions energy: -290.374 where: short stacking energy: -122.997 Base-Backbone interact. energy: -1.599 local terms energy: -144.974887 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -37.219 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: 2 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -355.395308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.395308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.395308 (E_RNA) where: Base-Base interactions energy: -219.672 where: short stacking energy: -103.275 Base-Backbone interact. energy: -0.207 local terms energy: -135.516970 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -30.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -331.307040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.307040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.307040 (E_RNA) where: Base-Base interactions energy: -200.703 where: short stacking energy: -93.261 Base-Backbone interact. energy: 0.588 local terms energy: -131.191693 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -26.298 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: 8, replica: 5 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -293.722209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.722209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.722209 (E_RNA) where: Base-Base interactions energy: -177.423 where: short stacking energy: -87.470 Base-Backbone interact. energy: -0.587 local terms energy: -115.712219 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -18.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -134.598874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.598874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.598874 (E_RNA) where: Base-Base interactions energy: -57.347 where: short stacking energy: -52.531 Base-Backbone interact. energy: -0.374 local terms energy: -76.878424 where: bonds (distance) C4'-P energy: -11.596 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: 3.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -143.013365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.013365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.013365 (E_RNA) where: Base-Base interactions energy: -68.466 where: short stacking energy: -33.354 Base-Backbone interact. energy: 1.104 local terms energy: -75.651937 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -20.239 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: 1.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -477.240621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.240621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.240621 (E_RNA) where: Base-Base interactions energy: -319.818 where: short stacking energy: -138.255 Base-Backbone interact. energy: -0.247 local terms energy: -157.176289 where: bonds (distance) C4'-P energy: -30.945 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -42.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -478.826689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.826689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.826689 (E_RNA) where: Base-Base interactions energy: -321.715 where: short stacking energy: -141.301 Base-Backbone interact. energy: -0.677 local terms energy: -156.434704 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -44.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -453.554957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.554957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.554957 (E_RNA) where: Base-Base interactions energy: -303.275 where: short stacking energy: -144.116 Base-Backbone interact. energy: -1.257 local terms energy: -149.023353 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -46.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -423.009371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.009371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.009371 (E_RNA) where: Base-Base interactions energy: -273.328 where: short stacking energy: -137.190 Base-Backbone interact. energy: -1.306 local terms energy: -148.374649 where: bonds (distance) C4'-P energy: -36.109 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -35.083 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: 5, replica: 10 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -443.176096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.176096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.176096 (E_RNA) where: Base-Base interactions energy: -295.089 where: short stacking energy: -122.155 Base-Backbone interact. energy: -0.341 local terms energy: -147.746589 where: bonds (distance) C4'-P energy: -32.394 bonds (distance) P-C4' energy: -33.415 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -35.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -342.469515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.469515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.469515 (E_RNA) where: Base-Base interactions energy: -218.462 where: short stacking energy: -113.287 Base-Backbone interact. energy: -0.178 local terms energy: -123.829401 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -27.963 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: 2 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -348.972891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.972891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.972891 (E_RNA) where: Base-Base interactions energy: -218.862 where: short stacking energy: -105.089 Base-Backbone interact. energy: -0.173 local terms energy: -129.937591 where: bonds (distance) C4'-P energy: -32.202 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -30.672 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: 5 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -277.111126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.111126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.111126 (E_RNA) where: Base-Base interactions energy: -181.274 where: short stacking energy: -90.386 Base-Backbone interact. energy: 1.246 local terms energy: -97.082624 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -18.059 flat angles C4'-P-C4' energy: -22.158 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -17.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -179.503176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.503176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.503176 (E_RNA) where: Base-Base interactions energy: -87.908 where: short stacking energy: -50.161 Base-Backbone interact. energy: -0.244 local terms energy: -91.351491 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: 1.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -143.057845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.057845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.057845 (E_RNA) where: Base-Base interactions energy: -51.993 where: short stacking energy: -49.889 Base-Backbone interact. energy: -0.280 local terms energy: -90.784739 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -2.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -487.390433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.390433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.390433 (E_RNA) where: Base-Base interactions energy: -317.401 where: short stacking energy: -147.201 Base-Backbone interact. energy: -1.314 local terms energy: -168.675182 where: bonds (distance) C4'-P energy: -35.406 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -36.603 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -42.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -467.279479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.279479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.279479 (E_RNA) where: Base-Base interactions energy: -320.944 where: short stacking energy: -144.161 Base-Backbone interact. energy: -1.716 local terms energy: -144.619157 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -42.475 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: 9 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -455.363858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.363858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.363858 (E_RNA) where: Base-Base interactions energy: -294.336 where: short stacking energy: -148.816 Base-Backbone interact. energy: -1.068 local terms energy: -159.960324 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -48.905 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: 4, replica: 4 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -426.024697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.024697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.024697 (E_RNA) where: Base-Base interactions energy: -287.645 where: short stacking energy: -133.743 Base-Backbone interact. energy: -0.125 local terms energy: -138.255386 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -36.412 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: 10 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -444.870713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.870713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.870713 (E_RNA) where: Base-Base interactions energy: -294.921 where: short stacking energy: -127.235 Base-Backbone interact. energy: -0.086 local terms energy: -149.863630 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -32.117 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -40.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -357.473872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.473872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.473872 (E_RNA) where: Base-Base interactions energy: -222.479 where: short stacking energy: -111.465 Base-Backbone interact. energy: 0.372 local terms energy: -135.366827 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -35.678 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: 2 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -333.714729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.714729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.714729 (E_RNA) where: Base-Base interactions energy: -203.069 where: short stacking energy: -85.906 Base-Backbone interact. energy: -1.050 local terms energy: -129.595252 where: bonds (distance) C4'-P energy: -30.120 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -19.340 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: 5 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -265.172680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.172680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.172680 (E_RNA) where: Base-Base interactions energy: -155.598 where: short stacking energy: -72.081 Base-Backbone interact. energy: -0.225 local terms energy: -109.350334 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -21.921 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -20.974 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: 9, replica: 1 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -187.969610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.969610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.969610 (E_RNA) where: Base-Base interactions energy: -92.747 where: short stacking energy: -54.231 Base-Backbone interact. energy: -1.108 local terms energy: -94.114102 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -1.224 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: 6 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -140.952428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.952428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.952428 (E_RNA) where: Base-Base interactions energy: -52.267 where: short stacking energy: -34.270 Base-Backbone interact. energy: -0.637 local terms energy: -88.048568 where: bonds (distance) C4'-P energy: -32.869 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: 6.282 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: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -479.328926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.328926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.328926 (E_RNA) where: Base-Base interactions energy: -321.298 where: short stacking energy: -143.620 Base-Backbone interact. energy: 0.038 local terms energy: -158.068851 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -44.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -456.937552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.937552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.937552 (E_RNA) where: Base-Base interactions energy: -303.497 where: short stacking energy: -128.860 Base-Backbone interact. energy: -0.324 local terms energy: -153.116232 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -35.629 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: 3, replica: 9 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -447.488448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.488448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.488448 (E_RNA) where: Base-Base interactions energy: -290.285 where: short stacking energy: -153.058 Base-Backbone interact. energy: -0.075 local terms energy: -157.128590 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -32.246 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -43.451 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: 4 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -419.646854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.646854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.646854 (E_RNA) where: Base-Base interactions energy: -277.607 where: short stacking energy: -127.765 Base-Backbone interact. energy: -0.184 local terms energy: -141.855030 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -32.437 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: 10 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -437.220834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.220834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.220834 (E_RNA) where: Base-Base interactions energy: -296.602 where: short stacking energy: -121.199 Base-Backbone interact. energy: -1.016 local terms energy: -139.603042 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -32.824 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -32.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -354.851821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.851821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.851821 (E_RNA) where: Base-Base interactions energy: -238.312 where: short stacking energy: -116.901 Base-Backbone interact. energy: -0.046 local terms energy: -116.493491 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -32.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -335.400969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.400969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.400969 (E_RNA) where: Base-Base interactions energy: -215.865 where: short stacking energy: -101.157 Base-Backbone interact. energy: -0.657 local terms energy: -118.878387 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -24.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -279.162088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.162088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.162088 (E_RNA) where: Base-Base interactions energy: -162.373 where: short stacking energy: -76.364 Base-Backbone interact. energy: -0.476 local terms energy: -116.313060 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -16.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -145.275012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.275012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.275012 (E_RNA) where: Base-Base interactions energy: -42.769 where: short stacking energy: -41.606 Base-Backbone interact. energy: -0.792 local terms energy: -101.713972 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -16.742 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: 6 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -142.391730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.391730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.391730 (E_RNA) where: Base-Base interactions energy: -55.424 where: short stacking energy: -40.913 Base-Backbone interact. energy: -0.291 local terms energy: -86.676630 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: 2.051 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: 1, replica: 3 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -485.339521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.339521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.339521 (E_RNA) where: Base-Base interactions energy: -327.166 where: short stacking energy: -143.786 Base-Backbone interact. energy: -0.544 local terms energy: -157.629846 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -40.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -478.728003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.728003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.728003 (E_RNA) where: Base-Base interactions energy: -316.992 where: short stacking energy: -138.351 Base-Backbone interact. energy: -0.076 local terms energy: -161.660134 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -42.407 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: 4 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -436.061611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.061611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.061611 (E_RNA) where: Base-Base interactions energy: -281.210 where: short stacking energy: -143.299 Base-Backbone interact. energy: -0.156 local terms energy: -154.695457 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -34.043 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -39.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -431.299584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.299584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.299584 (E_RNA) where: Base-Base interactions energy: -271.862 where: short stacking energy: -147.058 Base-Backbone interact. energy: 0.584 local terms energy: -160.021945 where: bonds (distance) C4'-P energy: -33.000 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -41.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -440.675820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.675820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.675820 (E_RNA) where: Base-Base interactions energy: -294.390 where: short stacking energy: -127.352 Base-Backbone interact. energy: -1.259 local terms energy: -145.026700 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -38.261 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: 6, replica: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -355.858431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.858431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.858431 (E_RNA) where: Base-Base interactions energy: -225.681 where: short stacking energy: -106.571 Base-Backbone interact. energy: -0.156 local terms energy: -130.022290 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -28.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -335.294710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.294710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.294710 (E_RNA) where: Base-Base interactions energy: -204.596 where: short stacking energy: -102.848 Base-Backbone interact. energy: -0.253 local terms energy: -130.446135 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -23.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -314.375918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.375918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.375918 (E_RNA) where: Base-Base interactions energy: -203.470 where: short stacking energy: -102.741 Base-Backbone interact. energy: -0.675 local terms energy: -110.230394 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -21.155 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: 6 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -151.516248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.516248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.516248 (E_RNA) where: Base-Base interactions energy: -61.423 where: short stacking energy: -51.935 Base-Backbone interact. energy: -0.370 local terms energy: -89.724080 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -0.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -167.859561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.859561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.859561 (E_RNA) where: Base-Base interactions energy: -67.118 where: short stacking energy: -37.815 Base-Backbone interact. energy: 0.262 local terms energy: -101.004326 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -35.625 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: 2.938 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: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -494.298973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.298973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.298973 (E_RNA) where: Base-Base interactions energy: -330.744 where: short stacking energy: -140.608 Base-Backbone interact. energy: -0.502 local terms energy: -163.052642 where: bonds (distance) C4'-P energy: -33.515 bonds (distance) P-C4' energy: -32.662 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -48.287 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: 7 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -464.701445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.701445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.701445 (E_RNA) where: Base-Base interactions energy: -299.211 where: short stacking energy: -140.365 Base-Backbone interact. energy: -0.098 local terms energy: -165.392931 where: bonds (distance) C4'-P energy: -30.891 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -45.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -431.277100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.277100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.277100 (E_RNA) where: Base-Base interactions energy: -284.782 where: short stacking energy: -130.824 Base-Backbone interact. energy: -0.125 local terms energy: -146.369445 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -35.092 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -44.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -444.576708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.576708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.576708 (E_RNA) where: Base-Base interactions energy: -288.316 where: short stacking energy: -145.789 Base-Backbone interact. energy: 0.249 local terms energy: -156.509114 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -32.110 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -46.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -392.793770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.793770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.793770 (E_RNA) where: Base-Base interactions energy: -257.259 where: short stacking energy: -107.259 Base-Backbone interact. energy: -0.315 local terms energy: -135.219760 where: bonds (distance) C4'-P energy: -31.481 bonds (distance) P-C4' energy: -33.772 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -24.067 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: 2 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -356.223170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.223170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.223170 (E_RNA) where: Base-Base interactions energy: -224.870 where: short stacking energy: -106.544 Base-Backbone interact. energy: -0.569 local terms energy: -130.783542 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -29.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -313.579607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.579607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.579607 (E_RNA) where: Base-Base interactions energy: -195.871 where: short stacking energy: -90.462 Base-Backbone interact. energy: 0.744 local terms energy: -118.453206 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -24.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -331.552482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.552482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.552482 (E_RNA) where: Base-Base interactions energy: -212.910 where: short stacking energy: -100.383 Base-Backbone interact. energy: -0.217 local terms energy: -118.425168 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -27.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -168.732614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.732614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.732614 (E_RNA) where: Base-Base interactions energy: -79.226 where: short stacking energy: -64.718 Base-Backbone interact. energy: -0.090 local terms energy: -89.416217 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -20.625 flat angles C4'-P-C4' energy: -16.697 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -13.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -128.756998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.756998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.756998 (E_RNA) where: Base-Base interactions energy: -51.676 where: short stacking energy: -35.425 Base-Backbone interact. energy: -0.418 local terms energy: -76.662743 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -17.276 flat angles P-C4'-P energy: -9.653 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: 1, replica: 3 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -501.348466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.348466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.348466 (E_RNA) where: Base-Base interactions energy: -342.016 where: short stacking energy: -145.227 Base-Backbone interact. energy: -1.440 local terms energy: -157.891823 where: bonds (distance) C4'-P energy: -31.047 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -35.266 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -43.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -485.675662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.675662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.675662 (E_RNA) where: Base-Base interactions energy: -323.179 where: short stacking energy: -144.175 Base-Backbone interact. energy: -0.062 local terms energy: -162.435444 where: bonds (distance) C4'-P energy: -31.962 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -45.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -447.493472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.493472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.493472 (E_RNA) where: Base-Base interactions energy: -292.213 where: short stacking energy: -147.449 Base-Backbone interact. energy: 0.053 local terms energy: -155.333588 where: bonds (distance) C4'-P energy: -31.887 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -45.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -421.442214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.442214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.442214 (E_RNA) where: Base-Base interactions energy: -275.686 where: short stacking energy: -138.748 Base-Backbone interact. energy: -0.436 local terms energy: -145.320858 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -41.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -419.869446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.869446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.869446 (E_RNA) where: Base-Base interactions energy: -293.911 where: short stacking energy: -129.510 Base-Backbone interact. energy: 0.059 local terms energy: -126.017484 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -33.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -315.493796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.493796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.493796 (E_RNA) where: Base-Base interactions energy: -187.253 where: short stacking energy: -87.384 Base-Backbone interact. energy: -0.413 local terms energy: -127.827850 where: bonds (distance) C4'-P energy: -32.837 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -16.151 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: 8 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -318.732919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.732919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.732919 (E_RNA) where: Base-Base interactions energy: -192.850 where: short stacking energy: -90.577 Base-Backbone interact. energy: -0.439 local terms energy: -125.444260 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -20.975 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -29.748 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: 5 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -304.711492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.711492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.711492 (E_RNA) where: Base-Base interactions energy: -177.046 where: short stacking energy: -79.366 Base-Backbone interact. energy: 0.007 local terms energy: -127.672963 where: bonds (distance) C4'-P energy: -30.443 bonds (distance) P-C4' energy: -34.349 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -18.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -145.734815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.734815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.734815 (E_RNA) where: Base-Base interactions energy: -52.098 where: short stacking energy: -39.312 Base-Backbone interact. energy: 0.248 local terms energy: -93.884544 where: bonds (distance) C4'-P energy: -31.498 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -13.678 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: 10, replica: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -124.094762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.094762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.094762 (E_RNA) where: Base-Base interactions energy: -44.672 where: short stacking energy: -45.923 Base-Backbone interact. energy: -0.665 local terms energy: -78.758250 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -19.095 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -1.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -488.606760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.606760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.606760 (E_RNA) where: Base-Base interactions energy: -337.313 where: short stacking energy: -147.822 Base-Backbone interact. energy: -0.476 local terms energy: -150.817547 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -45.247 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: 7 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -487.491014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.491014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.491014 (E_RNA) where: Base-Base interactions energy: -333.935 where: short stacking energy: -143.797 Base-Backbone interact. energy: -0.385 local terms energy: -153.171255 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -42.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -445.738880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.738880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.738880 (E_RNA) where: Base-Base interactions energy: -301.294 where: short stacking energy: -143.462 Base-Backbone interact. energy: -0.016 local terms energy: -144.428185 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -45.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -437.780561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.780561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.780561 (E_RNA) where: Base-Base interactions energy: -291.389 where: short stacking energy: -136.973 Base-Backbone interact. energy: 0.272 local terms energy: -146.663107 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -45.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -418.020838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.020838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.020838 (E_RNA) where: Base-Base interactions energy: -280.587 where: short stacking energy: -118.627 Base-Backbone interact. energy: -0.929 local terms energy: -136.504054 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -34.808 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: 2 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -328.245268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.245268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.245268 (E_RNA) where: Base-Base interactions energy: -198.199 where: short stacking energy: -88.383 Base-Backbone interact. energy: 0.861 local terms energy: -130.907345 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -31.170 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -27.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -333.294377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.294377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.294377 (E_RNA) where: Base-Base interactions energy: -214.578 where: short stacking energy: -101.191 Base-Backbone interact. energy: -0.746 local terms energy: -117.970318 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -29.199 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: 5 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -309.343108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.343108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.343108 (E_RNA) where: Base-Base interactions energy: -192.153 where: short stacking energy: -90.431 Base-Backbone interact. energy: -0.390 local terms energy: -116.800198 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -25.127 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: 9, replica: 6 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -151.893418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.893418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.893418 (E_RNA) where: Base-Base interactions energy: -70.740 where: short stacking energy: -50.817 Base-Backbone interact. energy: 3.267 local terms energy: -84.420617 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -21.299 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -9.086 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: 10, replica: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -145.726971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.726971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.726971 (E_RNA) where: Base-Base interactions energy: -56.951 where: short stacking energy: -35.992 Base-Backbone interact. energy: -0.230 local terms energy: -88.546118 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -15.178 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: 1, replica: 3 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -492.282468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.282468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.282468 (E_RNA) where: Base-Base interactions energy: -336.320 where: short stacking energy: -139.962 Base-Backbone interact. energy: 0.322 local terms energy: -156.284497 where: bonds (distance) C4'-P energy: -31.979 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -42.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -483.573684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.573684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.573684 (E_RNA) where: Base-Base interactions energy: -323.659 where: short stacking energy: -144.188 Base-Backbone interact. energy: -0.202 local terms energy: -159.712537 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -35.766 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -42.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -455.003945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.003945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.003945 (E_RNA) where: Base-Base interactions energy: -303.687 where: short stacking energy: -133.540 Base-Backbone interact. energy: -0.180 local terms energy: -151.136946 where: bonds (distance) C4'-P energy: -28.427 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -39.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -432.731997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.731997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.731997 (E_RNA) where: Base-Base interactions energy: -274.810 where: short stacking energy: -135.832 Base-Backbone interact. energy: -0.118 local terms energy: -157.804624 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -33.378 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -46.430 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: 4 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -435.793799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.793799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.793799 (E_RNA) where: Base-Base interactions energy: -289.824 where: short stacking energy: -126.061 Base-Backbone interact. energy: -1.092 local terms energy: -144.877280 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -43.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -347.504373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.504373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.504373 (E_RNA) where: Base-Base interactions energy: -218.788 where: short stacking energy: -107.125 Base-Backbone interact. energy: -0.276 local terms energy: -128.440813 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -19.130 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -31.824 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: 5 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -333.551917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.551917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.551917 (E_RNA) where: Base-Base interactions energy: -212.338 where: short stacking energy: -104.307 Base-Backbone interact. energy: -0.101 local terms energy: -121.112953 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -27.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -314.577157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.577157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.577157 (E_RNA) where: Base-Base interactions energy: -191.193 where: short stacking energy: -92.934 Base-Backbone interact. energy: -0.454 local terms energy: -122.929521 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -21.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -141.829106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.829106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.829106 (E_RNA) where: Base-Base interactions energy: -54.248 where: short stacking energy: -55.222 Base-Backbone interact. energy: -0.160 local terms energy: -87.420832 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -3.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -144.449621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.449621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.449621 (E_RNA) where: Base-Base interactions energy: -56.386 where: short stacking energy: -45.109 Base-Backbone interact. energy: 0.313 local terms energy: -88.377187 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -13.865 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: 1, replica: 3 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -482.088093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.088093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.088093 (E_RNA) where: Base-Base interactions energy: -332.864 where: short stacking energy: -130.057 Base-Backbone interact. energy: -1.805 local terms energy: -147.418455 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -39.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -485.382982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.382982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.382982 (E_RNA) where: Base-Base interactions energy: -329.895 where: short stacking energy: -150.857 Base-Backbone interact. energy: -0.556 local terms energy: -154.932006 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -46.568 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: 3, replica: 10 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -460.005979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.005979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.005979 (E_RNA) where: Base-Base interactions energy: -299.640 where: short stacking energy: -130.976 Base-Backbone interact. energy: -0.054 local terms energy: -160.312558 where: bonds (distance) C4'-P energy: -35.755 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -41.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -420.356994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.356994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.356994 (E_RNA) where: Base-Base interactions energy: -283.544 where: short stacking energy: -136.210 Base-Backbone interact. energy: -0.279 local terms energy: -136.533530 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -38.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -415.958291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.958291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.958291 (E_RNA) where: Base-Base interactions energy: -270.334 where: short stacking energy: -139.105 Base-Backbone interact. energy: -0.004 local terms energy: -145.620174 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -42.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -329.574944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.574944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.574944 (E_RNA) where: Base-Base interactions energy: -207.354 where: short stacking energy: -104.759 Base-Backbone interact. energy: -0.999 local terms energy: -121.222313 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -23.881 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -20.863 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: 5 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -325.120215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.120215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.120215 (E_RNA) where: Base-Base interactions energy: -217.546 where: short stacking energy: -76.813 Base-Backbone interact. energy: -0.374 local terms energy: -107.200099 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -21.847 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -16.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -309.442312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.442312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.442312 (E_RNA) where: Base-Base interactions energy: -196.024 where: short stacking energy: -90.546 Base-Backbone interact. energy: 5.538 local terms energy: -118.955873 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -20.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -143.325375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.325375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.325375 (E_RNA) where: Base-Base interactions energy: -60.884 where: short stacking energy: -45.134 Base-Backbone interact. energy: 1.164 local terms energy: -83.605056 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: -1.335 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: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -143.412793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.412793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.412793 (E_RNA) where: Base-Base interactions energy: -48.157 where: short stacking energy: -43.735 Base-Backbone interact. energy: -0.623 local terms energy: -94.632574 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -22.478 flat angles P-C4'-P energy: -21.013 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: 1, replica: 3 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -482.970479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.970479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.970479 (E_RNA) where: Base-Base interactions energy: -333.086 where: short stacking energy: -138.394 Base-Backbone interact. energy: -0.143 local terms energy: -149.742059 where: bonds (distance) C4'-P energy: -31.710 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -34.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -475.873191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.873191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.873191 (E_RNA) where: Base-Base interactions energy: -316.974 where: short stacking energy: -143.804 Base-Backbone interact. energy: 0.164 local terms energy: -159.063510 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -45.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -465.149470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.149470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.149470 (E_RNA) where: Base-Base interactions energy: -314.717 where: short stacking energy: -131.771 Base-Backbone interact. energy: -1.347 local terms energy: -149.086016 where: bonds (distance) C4'-P energy: -32.690 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -39.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -430.727418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.727418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.727418 (E_RNA) where: Base-Base interactions energy: -285.261 where: short stacking energy: -126.086 Base-Backbone interact. energy: -0.510 local terms energy: -144.956109 where: bonds (distance) C4'-P energy: -31.387 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -33.258 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: 9 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -426.152099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.152099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.152099 (E_RNA) where: Base-Base interactions energy: -279.618 where: short stacking energy: -143.379 Base-Backbone interact. energy: -0.013 local terms energy: -146.521803 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -42.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -358.431327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.431327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.431327 (E_RNA) where: Base-Base interactions energy: -225.660 where: short stacking energy: -98.258 Base-Backbone interact. energy: -1.423 local terms energy: -131.348293 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -31.984 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -25.702 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: 7, replica: 8 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -324.196425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.196425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.196425 (E_RNA) where: Base-Base interactions energy: -198.245 where: short stacking energy: -92.237 Base-Backbone interact. energy: -0.865 local terms energy: -125.086441 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -30.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -343.111417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.111417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.111417 (E_RNA) where: Base-Base interactions energy: -225.812 where: short stacking energy: -106.875 Base-Backbone interact. energy: -0.806 local terms energy: -116.493261 where: bonds (distance) C4'-P energy: -14.325 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -31.925 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: 288 Temperature: 1.300000 Total energy: -163.538338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.538338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.538338 (E_RNA) where: Base-Base interactions energy: -75.559 where: short stacking energy: -51.887 Base-Backbone interact. energy: -0.681 local terms energy: -87.298123 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -5.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -147.952380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.952380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.952380 (E_RNA) where: Base-Base interactions energy: -60.396 where: short stacking energy: -61.196 Base-Backbone interact. energy: -0.372 local terms energy: -87.184306 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: 2.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -487.297845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.297845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.297845 (E_RNA) where: Base-Base interactions energy: -328.042 where: short stacking energy: -129.160 Base-Backbone interact. energy: 4.121 local terms energy: -163.376660 where: bonds (distance) C4'-P energy: -34.081 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -38.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -477.601486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.601486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.601486 (E_RNA) where: Base-Base interactions energy: -333.867 where: short stacking energy: -143.569 Base-Backbone interact. energy: -0.435 local terms energy: -143.299729 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -44.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -452.906527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.906527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.906527 (E_RNA) where: Base-Base interactions energy: -301.049 where: short stacking energy: -113.992 Base-Backbone interact. energy: -0.274 local terms energy: -151.583615 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -32.255 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -38.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -441.042138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.042138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.042138 (E_RNA) where: Base-Base interactions energy: -309.534 where: short stacking energy: -139.455 Base-Backbone interact. energy: 1.915 local terms energy: -133.423067 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -35.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -430.851622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.851622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.851622 (E_RNA) where: Base-Base interactions energy: -285.354 where: short stacking energy: -140.891 Base-Backbone interact. energy: 0.526 local terms energy: -146.023792 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -45.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -348.180284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.180284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.180284 (E_RNA) where: Base-Base interactions energy: -226.330 where: short stacking energy: -102.797 Base-Backbone interact. energy: 0.770 local terms energy: -122.619824 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -24.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -313.479911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.479911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.479911 (E_RNA) where: Base-Base interactions energy: -205.235 where: short stacking energy: -82.074 Base-Backbone interact. energy: -0.354 local terms energy: -107.891061 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -16.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -330.852726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.852726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.852726 (E_RNA) where: Base-Base interactions energy: -208.085 where: short stacking energy: -98.265 Base-Backbone interact. energy: -0.532 local terms energy: -122.235534 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -27.944 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: 9, replica: 6 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -171.924502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.924502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.924502 (E_RNA) where: Base-Base interactions energy: -82.601 where: short stacking energy: -52.011 Base-Backbone interact. energy: 2.891 local terms energy: -92.214025 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -0.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -139.282383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.282383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.282383 (E_RNA) where: Base-Base interactions energy: -46.974 where: short stacking energy: -46.144 Base-Backbone interact. energy: 1.863 local terms energy: -94.171487 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -31.166 flat angles C4'-P-C4' energy: -19.273 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -3.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -483.002726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.002726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.002726 (E_RNA) where: Base-Base interactions energy: -319.383 where: short stacking energy: -142.404 Base-Backbone interact. energy: -1.067 local terms energy: -162.552665 where: bonds (distance) C4'-P energy: -35.573 bonds (distance) P-C4' energy: -32.747 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -45.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -472.390471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.390471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.390471 (E_RNA) where: Base-Base interactions energy: -324.818 where: short stacking energy: -129.996 Base-Backbone interact. energy: -0.543 local terms energy: -147.029664 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -42.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -450.553941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.553941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.553941 (E_RNA) where: Base-Base interactions energy: -300.094 where: short stacking energy: -133.537 Base-Backbone interact. energy: -0.178 local terms energy: -150.282167 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -39.647 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: 4 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -431.758536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.758536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.758536 (E_RNA) where: Base-Base interactions energy: -285.507 where: short stacking energy: -124.064 Base-Backbone interact. energy: 0.867 local terms energy: -147.117742 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -39.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -409.956223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.956223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.956223 (E_RNA) where: Base-Base interactions energy: -274.332 where: short stacking energy: -119.948 Base-Backbone interact. energy: -0.412 local terms energy: -135.212717 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -37.244 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: 2 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -336.612823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.612823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.612823 (E_RNA) where: Base-Base interactions energy: -214.810 where: short stacking energy: -91.225 Base-Backbone interact. energy: -0.659 local terms energy: -121.143948 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -23.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -343.201646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.201646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.201646 (E_RNA) where: Base-Base interactions energy: -208.331 where: short stacking energy: -110.483 Base-Backbone interact. energy: -0.151 local terms energy: -134.719477 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -31.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -280.214178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.214178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.214178 (E_RNA) where: Base-Base interactions energy: -165.951 where: short stacking energy: -65.894 Base-Backbone interact. energy: -0.359 local terms energy: -113.904081 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -11.682 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: 1 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -149.497695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.497695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.497695 (E_RNA) where: Base-Base interactions energy: -50.497 where: short stacking energy: -47.880 Base-Backbone interact. energy: -0.485 local terms energy: -98.515858 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -20.649 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: 10, replica: 6 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -143.326477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.326477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.326477 (E_RNA) where: Base-Base interactions energy: -53.637 where: short stacking energy: -37.444 Base-Backbone interact. energy: -1.073 local terms energy: -88.615817 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -21.598 flat angles P-C4'-P energy: -10.756 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: 7 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -489.580302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.580302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.580302 (E_RNA) where: Base-Base interactions energy: -328.397 where: short stacking energy: -145.191 Base-Backbone interact. energy: -0.669 local terms energy: -160.514234 where: bonds (distance) C4'-P energy: -33.279 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -43.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -459.989847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.989847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.989847 (E_RNA) where: Base-Base interactions energy: -302.208 where: short stacking energy: -133.005 Base-Backbone interact. energy: -0.887 local terms energy: -156.894930 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -46.464 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: 10 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -453.933379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.933379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.933379 (E_RNA) where: Base-Base interactions energy: -309.293 where: short stacking energy: -133.229 Base-Backbone interact. energy: -1.022 local terms energy: -143.617614 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -42.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -437.983831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.983831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.983831 (E_RNA) where: Base-Base interactions energy: -299.093 where: short stacking energy: -137.840 Base-Backbone interact. energy: -0.541 local terms energy: -138.349892 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -42.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -427.087306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.087306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.087306 (E_RNA) where: Base-Base interactions energy: -290.811 where: short stacking energy: -122.108 Base-Backbone interact. energy: 0.471 local terms energy: -136.747742 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -33.734 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -34.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -358.531414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.531414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.531414 (E_RNA) where: Base-Base interactions energy: -227.994 where: short stacking energy: -102.248 Base-Backbone interact. energy: -0.316 local terms energy: -130.221411 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -32.636 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -35.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -330.278122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.278122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.278122 (E_RNA) where: Base-Base interactions energy: -206.533 where: short stacking energy: -89.181 Base-Backbone interact. energy: -0.357 local terms energy: -123.387368 where: bonds (distance) C4'-P energy: -29.453 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -36.249 flat angles P-C4'-P energy: -7.687 tors. eta vs tors. theta energy: -21.789 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: 291 Temperature: 1.250000 Total energy: -300.682531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.682531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.682531 (E_RNA) where: Base-Base interactions energy: -181.491 where: short stacking energy: -92.596 Base-Backbone interact. energy: 0.745 local terms energy: -119.936196 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -20.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -161.258464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.258464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.258464 (E_RNA) where: Base-Base interactions energy: -60.291 where: short stacking energy: -44.252 Base-Backbone interact. energy: -0.437 local terms energy: -100.530527 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -21.539 flat angles P-C4'-P energy: -13.528 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: 10, replica: 6 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -125.045309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.045309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.045309 (E_RNA) where: Base-Base interactions energy: -67.071 where: short stacking energy: -29.712 Base-Backbone interact. energy: -0.523 local terms energy: -57.451297 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -11.659 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: 9.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -483.343788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.343788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.343788 (E_RNA) where: Base-Base interactions energy: -335.175 where: short stacking energy: -149.228 Base-Backbone interact. energy: -0.440 local terms energy: -147.728627 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -42.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -476.755681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.755681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.755681 (E_RNA) where: Base-Base interactions energy: -325.126 where: short stacking energy: -139.668 Base-Backbone interact. energy: -0.486 local terms energy: -151.143166 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -34.071 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -38.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -446.745108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.745108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.745108 (E_RNA) where: Base-Base interactions energy: -306.184 where: short stacking energy: -132.984 Base-Backbone interact. energy: -0.257 local terms energy: -140.303734 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -32.835 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -33.022 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: 4, replica: 10 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -434.304039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.304039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.304039 (E_RNA) where: Base-Base interactions energy: -282.798 where: short stacking energy: -123.194 Base-Backbone interact. energy: -0.515 local terms energy: -150.990189 where: bonds (distance) C4'-P energy: -30.709 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -34.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -371.369494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.369494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.369494 (E_RNA) where: Base-Base interactions energy: -242.496 where: short stacking energy: -109.389 Base-Backbone interact. energy: 0.387 local terms energy: -129.260875 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -30.909 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: 4 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -409.933981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.933981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.933981 (E_RNA) where: Base-Base interactions energy: -273.873 where: short stacking energy: -115.101 Base-Backbone interact. energy: -1.137 local terms energy: -134.924582 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -29.453 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: 7, replica: 2 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -356.375295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.375295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.375295 (E_RNA) where: Base-Base interactions energy: -223.757 where: short stacking energy: -103.089 Base-Backbone interact. energy: -0.285 local terms energy: -132.333112 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -33.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -311.892579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.892579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.892579 (E_RNA) where: Base-Base interactions energy: -181.944 where: short stacking energy: -83.056 Base-Backbone interact. energy: -0.405 local terms energy: -129.543630 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -26.881 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: 9, replica: 6 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -135.418210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.418210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.418210 (E_RNA) where: Base-Base interactions energy: -51.685 where: short stacking energy: -44.934 Base-Backbone interact. energy: -0.372 local terms energy: -83.361408 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -32.977 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -7.144 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: 10, replica: 1 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -141.288481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.288481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.288481 (E_RNA) where: Base-Base interactions energy: -49.688 where: short stacking energy: -43.346 Base-Backbone interact. energy: -1.818 local terms energy: -89.781970 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -19.422 flat angles P-C4'-P energy: -19.670 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: 1, replica: 7 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -484.808545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.808545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.808545 (E_RNA) where: Base-Base interactions energy: -325.947 where: short stacking energy: -141.760 Base-Backbone interact. energy: -0.637 local terms energy: -158.224813 where: bonds (distance) C4'-P energy: -30.645 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -42.840 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: 2, replica: 9 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -467.455219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.455219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.455219 (E_RNA) where: Base-Base interactions energy: -325.128 where: short stacking energy: -142.898 Base-Backbone interact. energy: -0.405 local terms energy: -141.922713 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -37.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -463.470098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.470098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.470098 (E_RNA) where: Base-Base interactions energy: -320.479 where: short stacking energy: -139.610 Base-Backbone interact. energy: -0.528 local terms energy: -142.463060 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -46.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -445.278419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.278419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.278419 (E_RNA) where: Base-Base interactions energy: -296.028 where: short stacking energy: -130.681 Base-Backbone interact. energy: -0.385 local terms energy: -148.865612 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -38.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -342.017513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.017513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.017513 (E_RNA) where: Base-Base interactions energy: -212.327 where: short stacking energy: -92.408 Base-Backbone interact. energy: 4.871 local terms energy: -134.562044 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -25.184 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: 4 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -420.812740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.812740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.812740 (E_RNA) where: Base-Base interactions energy: -280.524 where: short stacking energy: -122.066 Base-Backbone interact. energy: -0.918 local terms energy: -139.371436 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -34.347 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -36.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -334.971317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.971317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.971317 (E_RNA) where: Base-Base interactions energy: -210.863 where: short stacking energy: -90.440 Base-Backbone interact. energy: -0.496 local terms energy: -123.612150 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -11.728 tors. eta vs tors. theta energy: -24.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -291.408277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.408277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.408277 (E_RNA) where: Base-Base interactions energy: -170.627 where: short stacking energy: -84.871 Base-Backbone interact. energy: -0.616 local terms energy: -120.165680 where: bonds (distance) C4'-P energy: -30.294 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -18.473 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: 6 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -160.769815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.769815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.769815 (E_RNA) where: Base-Base interactions energy: -57.849 where: short stacking energy: -44.007 Base-Backbone interact. energy: -0.493 local terms energy: -102.428128 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -6.696 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: 1 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -147.395890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.395890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.395890 (E_RNA) where: Base-Base interactions energy: -56.816 where: short stacking energy: -56.816 Base-Backbone interact. energy: -0.680 local terms energy: -89.900381 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -14.778 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: 1, replica: 7 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -481.580446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.580446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.580446 (E_RNA) where: Base-Base interactions energy: -329.006 where: short stacking energy: -145.866 Base-Backbone interact. energy: 0.695 local terms energy: -153.269010 where: bonds (distance) C4'-P energy: -32.860 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -40.147 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: 2, replica: 9 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -456.401680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.401680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.401680 (E_RNA) where: Base-Base interactions energy: -317.896 where: short stacking energy: -137.367 Base-Backbone interact. energy: 0.127 local terms energy: -138.632838 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -35.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -453.429832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.429832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.429832 (E_RNA) where: Base-Base interactions energy: -309.659 where: short stacking energy: -126.397 Base-Backbone interact. energy: -0.984 local terms energy: -142.786863 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -37.633 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: 3 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -434.773662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.773662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.773662 (E_RNA) where: Base-Base interactions energy: -294.345 where: short stacking energy: -110.201 Base-Backbone interact. energy: -1.165 local terms energy: -139.263792 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -31.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -415.923638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.923638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.923638 (E_RNA) where: Base-Base interactions energy: -281.682 where: short stacking energy: -117.593 Base-Backbone interact. energy: -1.022 local terms energy: -133.220309 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -32.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -346.487518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.487518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.487518 (E_RNA) where: Base-Base interactions energy: -231.067 where: short stacking energy: -94.857 Base-Backbone interact. energy: -0.257 local terms energy: -115.163468 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -20.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -315.753607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.753607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.753607 (E_RNA) where: Base-Base interactions energy: -183.012 where: short stacking energy: -79.474 Base-Backbone interact. energy: -1.937 local terms energy: -130.804981 where: bonds (distance) C4'-P energy: -31.324 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -21.244 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: 2 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -329.066384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.066384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.066384 (E_RNA) where: Base-Base interactions energy: -223.154 where: short stacking energy: -101.841 Base-Backbone interact. energy: -0.364 local terms energy: -105.548431 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -22.108 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: 1 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -158.737594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.737594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.737594 (E_RNA) where: Base-Base interactions energy: -57.935 where: short stacking energy: -56.090 Base-Backbone interact. energy: -0.126 local terms energy: -100.675962 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -8.430 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: 6 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -126.809864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.809864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.809864 (E_RNA) where: Base-Base interactions energy: -42.447 where: short stacking energy: -36.167 Base-Backbone interact. energy: -0.961 local terms energy: -83.402006 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -4.602 tors. eta vs tors. theta energy: -3.480 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: 7 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -478.816642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.816642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.816642 (E_RNA) where: Base-Base interactions energy: -314.092 where: short stacking energy: -141.851 Base-Backbone interact. energy: -0.261 local terms energy: -164.463667 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -37.289 flat angles P-C4'-P energy: -27.741 tors. eta vs tors. theta energy: -42.271 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: 9 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -451.212544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.212544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.212544 (E_RNA) where: Base-Base interactions energy: -300.726 where: short stacking energy: -138.243 Base-Backbone interact. energy: -0.217 local terms energy: -150.270246 where: bonds (distance) C4'-P energy: -33.250 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -39.705 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: 10 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -461.281620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.281620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.281620 (E_RNA) where: Base-Base interactions energy: -317.167 where: short stacking energy: -142.209 Base-Backbone interact. energy: -0.382 local terms energy: -143.732816 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -38.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -430.491836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.491836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.491836 (E_RNA) where: Base-Base interactions energy: -284.606 where: short stacking energy: -129.914 Base-Backbone interact. energy: -0.620 local terms energy: -145.265781 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -43.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -444.519138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.519138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.519138 (E_RNA) where: Base-Base interactions energy: -303.561 where: short stacking energy: -120.702 Base-Backbone interact. energy: -0.565 local terms energy: -140.393333 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -43.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -325.812399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.812399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.812399 (E_RNA) where: Base-Base interactions energy: -205.576 where: short stacking energy: -93.447 Base-Backbone interact. energy: 0.017 local terms energy: -120.253230 where: bonds (distance) C4'-P energy: -30.468 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -22.053 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: 7, replica: 5 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -333.152691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.152691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.152691 (E_RNA) where: Base-Base interactions energy: -207.931 where: short stacking energy: -102.324 Base-Backbone interact. energy: -0.007 local terms energy: -125.214824 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -32.899 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -27.869 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: 2 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -340.390755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.390755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.390755 (E_RNA) where: Base-Base interactions energy: -219.278 where: short stacking energy: -100.298 Base-Backbone interact. energy: -0.195 local terms energy: -120.917792 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -28.192 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: 1 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -151.455456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.455456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.455456 (E_RNA) where: Base-Base interactions energy: -57.733 where: short stacking energy: -54.071 Base-Backbone interact. energy: 1.226 local terms energy: -94.948175 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -3.754 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: 10, replica: 6 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -127.835419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.835419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.835419 (E_RNA) where: Base-Base interactions energy: -48.071 where: short stacking energy: -48.071 Base-Backbone interact. energy: -0.796 local terms energy: -78.968685 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -6.396 tors. eta vs tors. theta energy: -6.184 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: 296 Temperature: 0.900000 Total energy: -474.535924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.535924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.535924 (E_RNA) where: Base-Base interactions energy: -322.841 where: short stacking energy: -140.814 Base-Backbone interact. energy: 1.285 local terms energy: -152.979643 where: bonds (distance) C4'-P energy: -33.983 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -38.407 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: 7 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -476.056032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.056032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.056032 (E_RNA) where: Base-Base interactions energy: -323.073 where: short stacking energy: -142.554 Base-Backbone interact. energy: -0.196 local terms energy: -152.787055 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -38.901 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: 10 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -457.513751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.513751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.513751 (E_RNA) where: Base-Base interactions energy: -293.918 where: short stacking energy: -141.003 Base-Backbone interact. energy: -0.374 local terms energy: -163.222436 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -33.483 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -43.701 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: 4, replica: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -433.198131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.198131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.198131 (E_RNA) where: Base-Base interactions energy: -284.185 where: short stacking energy: -124.040 Base-Backbone interact. energy: -0.652 local terms energy: -148.360561 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -31.355 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: 3 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -458.308628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.308628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.308628 (E_RNA) where: Base-Base interactions energy: -308.398 where: short stacking energy: -127.637 Base-Backbone interact. energy: -0.093 local terms energy: -149.816701 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -39.164 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: 6, replica: 8 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -321.578634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.578634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.578634 (E_RNA) where: Base-Base interactions energy: -198.497 where: short stacking energy: -89.486 Base-Backbone interact. energy: 1.039 local terms energy: -124.120468 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -22.943 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: 2 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -332.290204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.290204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.290204 (E_RNA) where: Base-Base interactions energy: -209.815 where: short stacking energy: -99.114 Base-Backbone interact. energy: 1.800 local terms energy: -124.275356 where: bonds (distance) C4'-P energy: -32.267 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -25.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -315.822024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.822024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.822024 (E_RNA) where: Base-Base interactions energy: -202.553 where: short stacking energy: -89.929 Base-Backbone interact. energy: -0.147 local terms energy: -113.122243 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -22.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -134.661579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.661579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.661579 (E_RNA) where: Base-Base interactions energy: -44.562 where: short stacking energy: -38.589 Base-Backbone interact. energy: -1.970 local terms energy: -88.130116 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: 5.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -140.448214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.448214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.448214 (E_RNA) where: Base-Base interactions energy: -42.301 where: short stacking energy: -42.301 Base-Backbone interact. energy: -0.772 local terms energy: -97.374895 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -17.366 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -2.139 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: 9 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -462.118145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.118145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.118145 (E_RNA) where: Base-Base interactions energy: -306.335 where: short stacking energy: -137.806 Base-Backbone interact. energy: -0.115 local terms energy: -155.668370 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -28.761 tors. eta vs tors. theta energy: -39.037 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: 10 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -464.073772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.073772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.073772 (E_RNA) where: Base-Base interactions energy: -321.337 where: short stacking energy: -147.724 Base-Backbone interact. energy: -0.203 local terms energy: -142.534056 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -43.754 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: 3, replica: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -479.944078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.944078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.944078 (E_RNA) where: Base-Base interactions energy: -324.805 where: short stacking energy: -154.299 Base-Backbone interact. energy: -0.062 local terms energy: -155.076596 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -47.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -428.203580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.203580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.203580 (E_RNA) where: Base-Base interactions energy: -296.134 where: short stacking energy: -127.205 Base-Backbone interact. energy: -0.498 local terms energy: -131.570895 where: bonds (distance) C4'-P energy: -31.373 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -34.007 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: 3 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -446.790193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.790193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.790193 (E_RNA) where: Base-Base interactions energy: -303.225 where: short stacking energy: -132.448 Base-Backbone interact. energy: -0.238 local terms energy: -143.327092 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -38.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -344.435401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.435401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.435401 (E_RNA) where: Base-Base interactions energy: -207.334 where: short stacking energy: -107.453 Base-Backbone interact. energy: -0.160 local terms energy: -136.941311 where: bonds (distance) C4'-P energy: -29.590 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -29.118 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: 2 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -314.852064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.852064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.852064 (E_RNA) where: Base-Base interactions energy: -198.780 where: short stacking energy: -92.261 Base-Backbone interact. energy: -0.366 local terms energy: -115.705937 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -21.986 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: 8, replica: 5 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -307.169074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.169074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.169074 (E_RNA) where: Base-Base interactions energy: -187.322 where: short stacking energy: -92.776 Base-Backbone interact. energy: -0.099 local terms energy: -119.747954 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -23.293 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: 6 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -144.093263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.093263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.093263 (E_RNA) where: Base-Base interactions energy: -54.320 where: short stacking energy: -49.728 Base-Backbone interact. energy: 1.964 local terms energy: -91.737221 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: 2.266 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: 10, replica: 1 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -130.514750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.514750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.514750 (E_RNA) where: Base-Base interactions energy: -42.039 where: short stacking energy: -34.188 Base-Backbone interact. energy: -0.448 local terms energy: -88.028434 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: 1.132 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: 9 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -461.669819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.669819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.669819 (E_RNA) where: Base-Base interactions energy: -316.676 where: short stacking energy: -146.546 Base-Backbone interact. energy: -0.373 local terms energy: -144.621174 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -37.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -460.440053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.440053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.440053 (E_RNA) where: Base-Base interactions energy: -316.028 where: short stacking energy: -131.916 Base-Backbone interact. energy: -0.732 local terms energy: -143.679779 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -37.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -463.936658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.936658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.936658 (E_RNA) where: Base-Base interactions energy: -315.087 where: short stacking energy: -139.065 Base-Backbone interact. energy: -0.976 local terms energy: -147.873455 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -48.693 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: 4 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -408.800988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.800988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.800988 (E_RNA) where: Base-Base interactions energy: -270.517 where: short stacking energy: -124.407 Base-Backbone interact. energy: 0.545 local terms energy: -138.829694 where: bonds (distance) C4'-P energy: -30.795 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -34.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -432.821661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.821661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.821661 (E_RNA) where: Base-Base interactions energy: -290.807 where: short stacking energy: -126.585 Base-Backbone interact. energy: -1.194 local terms energy: -140.820139 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -37.723 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: 8 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -342.227675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.227675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.227675 (E_RNA) where: Base-Base interactions energy: -214.169 where: short stacking energy: -112.101 Base-Backbone interact. energy: -0.317 local terms energy: -127.742167 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -27.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -345.017816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.017816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.017816 (E_RNA) where: Base-Base interactions energy: -216.720 where: short stacking energy: -95.742 Base-Backbone interact. energy: -0.408 local terms energy: -127.889556 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -27.003 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: 8, replica: 2 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -309.181692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.181692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.181692 (E_RNA) where: Base-Base interactions energy: -191.450 where: short stacking energy: -102.350 Base-Backbone interact. energy: 0.662 local terms energy: -118.393315 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -25.844 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: 6 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -163.596084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.596084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.596084 (E_RNA) where: Base-Base interactions energy: -80.432 where: short stacking energy: -54.626 Base-Backbone interact. energy: 3.085 local terms energy: -86.249330 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -2.768 tors. eta vs tors. theta energy: -8.895 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: 1 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -147.078935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.078935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.078935 (E_RNA) where: Base-Base interactions energy: -47.103 where: short stacking energy: -47.103 Base-Backbone interact. energy: -0.270 local terms energy: -99.705017 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -3.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -457.386745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.386745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.386745 (E_RNA) where: Base-Base interactions energy: -316.502 where: short stacking energy: -144.369 Base-Backbone interact. energy: 1.289 local terms energy: -142.174448 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -39.424 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: 2, replica: 7 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -480.733373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.733373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.733373 (E_RNA) where: Base-Base interactions energy: -329.894 where: short stacking energy: -140.161 Base-Backbone interact. energy: -0.765 local terms energy: -150.074323 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -37.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -470.426902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.426902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.426902 (E_RNA) where: Base-Base interactions energy: -310.572 where: short stacking energy: -141.453 Base-Backbone interact. energy: -1.401 local terms energy: -158.454238 where: bonds (distance) C4'-P energy: -31.409 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -41.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -465.735468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.735468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.735468 (E_RNA) where: Base-Base interactions energy: -311.650 where: short stacking energy: -122.393 Base-Backbone interact. energy: -0.832 local terms energy: -153.253035 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -42.840 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: 299 Temperature: 1.100000 Total energy: -413.324437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.324437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.324437 (E_RNA) where: Base-Base interactions energy: -280.632 where: short stacking energy: -117.199 Base-Backbone interact. energy: -0.141 local terms energy: -132.551455 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -33.877 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -27.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -356.730592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.730592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.730592 (E_RNA) where: Base-Base interactions energy: -226.631 where: short stacking energy: -114.848 Base-Backbone interact. energy: -0.219 local terms energy: -129.880686 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -28.323 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: 8 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -324.282062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.282062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.282062 (E_RNA) where: Base-Base interactions energy: -201.060 where: short stacking energy: -98.454 Base-Backbone interact. energy: 0.454 local terms energy: -123.676284 where: bonds (distance) C4'-P energy: -29.864 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -10.278 tors. eta vs tors. theta energy: -23.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -317.186535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.186535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.186535 (E_RNA) where: Base-Base interactions energy: -192.660 where: short stacking energy: -89.479 Base-Backbone interact. energy: -0.544 local terms energy: -123.982294 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -22.173 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -29.382 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: 6 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -144.485216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.485216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.485216 (E_RNA) where: Base-Base interactions energy: -49.230 where: short stacking energy: -48.580 Base-Backbone interact. energy: -1.800 local terms energy: -93.455542 where: bonds (distance) C4'-P energy: -32.119 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -17.949 flat angles P-C4'-P energy: -9.683 tors. eta vs tors. theta energy: -7.747 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: 299 Temperature: 1.350000 Total energy: -133.598840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.598840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.598840 (E_RNA) where: Base-Base interactions energy: -56.840 where: short stacking energy: -56.840 Base-Backbone interact. energy: -0.240 local terms energy: -76.519189 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -8.325 tors. eta vs tors. theta energy: -5.343 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: 300 Temperature: 0.900000 Total energy: -492.692514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.692514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.692514 (E_RNA) where: Base-Base interactions energy: -332.310 where: short stacking energy: -138.010 Base-Backbone interact. energy: -0.486 local terms energy: -159.895948 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -43.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -462.433326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.433326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.433326 (E_RNA) where: Base-Base interactions energy: -308.895 where: short stacking energy: -140.660 Base-Backbone interact. energy: -0.507 local terms energy: -153.031003 where: bonds (distance) C4'-P energy: -35.016 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -40.666 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: 3 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -467.104488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.104488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.104488 (E_RNA) where: Base-Base interactions energy: -309.558 where: short stacking energy: -131.238 Base-Backbone interact. energy: -1.064 local terms energy: -156.482642 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -44.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -454.729946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.729946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.729946 (E_RNA) where: Base-Base interactions energy: -312.890 where: short stacking energy: -132.104 Base-Backbone interact. energy: -0.456 local terms energy: -141.384012 where: bonds (distance) C4'-P energy: -30.494 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -40.315 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: 4 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -397.616144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.616144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.616144 (E_RNA) where: Base-Base interactions energy: -253.541 where: short stacking energy: -115.892 Base-Backbone interact. energy: 0.049 local terms energy: -144.123934 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -35.348 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -36.489 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: 6, replica: 5 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -341.395750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.395750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.395750 (E_RNA) where: Base-Base interactions energy: -211.784 where: short stacking energy: -107.503 Base-Backbone interact. energy: -0.084 local terms energy: -129.527502 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -30.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -330.810018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.810018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.810018 (E_RNA) where: Base-Base interactions energy: -198.805 where: short stacking energy: -93.545 Base-Backbone interact. energy: 0.842 local terms energy: -132.846554 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -26.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -317.348470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.348470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.348470 (E_RNA) where: Base-Base interactions energy: -200.796 where: short stacking energy: -92.342 Base-Backbone interact. energy: -0.492 local terms energy: -116.060510 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -17.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -147.777153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.777153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.777153 (E_RNA) where: Base-Base interactions energy: -52.151 where: short stacking energy: -48.578 Base-Backbone interact. energy: -0.260 local terms energy: -95.365877 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: -8.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -144.931904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.931904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.931904 (E_RNA) where: Base-Base interactions energy: -50.078 where: short stacking energy: -40.085 Base-Backbone interact. energy: -1.125 local terms energy: -93.729265 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -10.543 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: 7 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -502.409692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.409692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.409692 (E_RNA) where: Base-Base interactions energy: -323.868 where: short stacking energy: -148.888 Base-Backbone interact. energy: -0.204 local terms energy: -178.337434 where: bonds (distance) C4'-P energy: -36.052 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -36.492 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -462.719457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.719457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.719457 (E_RNA) where: Base-Base interactions energy: -311.414 where: short stacking energy: -128.339 Base-Backbone interact. energy: -0.159 local terms energy: -151.146499 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -38.115 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: 301 Temperature: 1.000000 Total energy: -466.180650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.180650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.180650 (E_RNA) where: Base-Base interactions energy: -312.480 where: short stacking energy: -137.908 Base-Backbone interact. energy: -1.108 local terms energy: -152.591798 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -43.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -459.299867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.299867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.299867 (E_RNA) where: Base-Base interactions energy: -314.177 where: short stacking energy: -129.147 Base-Backbone interact. energy: 0.102 local terms energy: -145.225067 where: bonds (distance) C4'-P energy: -30.303 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -37.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -398.521837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.521837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.521837 (E_RNA) where: Base-Base interactions energy: -261.791 where: short stacking energy: -132.192 Base-Backbone interact. energy: -1.097 local terms energy: -135.633977 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -23.252 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -37.676 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: 5 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -349.564082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.564082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.564082 (E_RNA) where: Base-Base interactions energy: -223.230 where: short stacking energy: -102.237 Base-Backbone interact. energy: -0.178 local terms energy: -126.155716 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -25.561 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: 2 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -310.745344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.745344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.745344 (E_RNA) where: Base-Base interactions energy: -189.502 where: short stacking energy: -91.834 Base-Backbone interact. energy: 1.634 local terms energy: -122.877232 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -28.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -303.526558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.526558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.526558 (E_RNA) where: Base-Base interactions energy: -182.181 where: short stacking energy: -100.450 Base-Backbone interact. energy: -0.419 local terms energy: -120.926044 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -21.120 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -27.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -174.053836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.053836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.053836 (E_RNA) where: Base-Base interactions energy: -80.435 where: short stacking energy: -60.731 Base-Backbone interact. energy: -0.479 local terms energy: -93.139380 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -5.998 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: 6 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -130.497387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.497387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.497387 (E_RNA) where: Base-Base interactions energy: -41.904 where: short stacking energy: -41.904 Base-Backbone interact. energy: 0.360 local terms energy: -88.953082 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -10.364 tors. eta vs tors. theta energy: -2.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -496.271130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.271130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.271130 (E_RNA) where: Base-Base interactions energy: -339.590 where: short stacking energy: -147.939 Base-Backbone interact. energy: -0.206 local terms energy: -156.475240 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -44.640 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: 9 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -453.335843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.335843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.335843 (E_RNA) where: Base-Base interactions energy: -311.125 where: short stacking energy: -135.971 Base-Backbone interact. energy: 0.463 local terms energy: -142.673472 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -38.195 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: 3 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -452.638257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.638257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.638257 (E_RNA) where: Base-Base interactions energy: -298.204 where: short stacking energy: -120.191 Base-Backbone interact. energy: -0.149 local terms energy: -154.284825 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -40.957 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: 4, replica: 10 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -446.027176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.027176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.027176 (E_RNA) where: Base-Base interactions energy: -298.219 where: short stacking energy: -123.255 Base-Backbone interact. energy: -0.036 local terms energy: -147.771362 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -35.197 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -40.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -396.533127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.533127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.533127 (E_RNA) where: Base-Base interactions energy: -261.421 where: short stacking energy: -122.556 Base-Backbone interact. energy: -0.146 local terms energy: -134.966740 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -32.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -342.567756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.567756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.567756 (E_RNA) where: Base-Base interactions energy: -220.160 where: short stacking energy: -103.533 Base-Backbone interact. energy: -0.389 local terms energy: -122.018263 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -22.762 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: 8 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -294.390730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.390730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.390730 (E_RNA) where: Base-Base interactions energy: -184.400 where: short stacking energy: -97.468 Base-Backbone interact. energy: -0.773 local terms energy: -109.218271 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -18.870 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: 2 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -310.422625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.422625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.422625 (E_RNA) where: Base-Base interactions energy: -185.310 where: short stacking energy: -87.804 Base-Backbone interact. energy: -0.202 local terms energy: -124.910408 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -19.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -156.788927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.788927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.788927 (E_RNA) where: Base-Base interactions energy: -60.425 where: short stacking energy: -60.425 Base-Backbone interact. energy: 2.025 local terms energy: -98.388901 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -22.979 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -8.662 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: 1 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -144.761183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.761183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.761183 (E_RNA) where: Base-Base interactions energy: -49.230 where: short stacking energy: -41.515 Base-Backbone interact. energy: -0.243 local terms energy: -95.287708 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -18.014 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -6.689 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: 1, replica: 7 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -495.462487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.462487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.462487 (E_RNA) where: Base-Base interactions energy: -331.131 where: short stacking energy: -153.008 Base-Backbone interact. energy: -0.130 local terms energy: -164.201813 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -35.958 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -47.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -440.468671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.468671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.468671 (E_RNA) where: Base-Base interactions energy: -290.721 where: short stacking energy: -132.976 Base-Backbone interact. energy: -0.496 local terms energy: -149.251737 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -39.836 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: 9 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -446.482925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.482925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.482925 (E_RNA) where: Base-Base interactions energy: -291.827 where: short stacking energy: -142.085 Base-Backbone interact. energy: 1.538 local terms energy: -156.194280 where: bonds (distance) C4'-P energy: -32.501 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -39.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -401.839687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.839687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.839687 (E_RNA) where: Base-Base interactions energy: -262.554 where: short stacking energy: -131.931 Base-Backbone interact. energy: 0.239 local terms energy: -139.524515 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -36.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -454.330721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.330721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.330721 (E_RNA) where: Base-Base interactions energy: -307.999 where: short stacking energy: -126.757 Base-Backbone interact. energy: -0.693 local terms energy: -145.638473 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -32.480 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -37.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -338.181687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.181687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.181687 (E_RNA) where: Base-Base interactions energy: -202.425 where: short stacking energy: -95.147 Base-Backbone interact. energy: -0.954 local terms energy: -134.802398 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -33.418 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -23.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -290.648180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.648180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.648180 (E_RNA) where: Base-Base interactions energy: -178.783 where: short stacking energy: -90.560 Base-Backbone interact. energy: -0.285 local terms energy: -111.580255 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -19.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -310.878520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.878520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.878520 (E_RNA) where: Base-Base interactions energy: -192.568 where: short stacking energy: -89.971 Base-Backbone interact. energy: -0.142 local terms energy: -118.168700 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -27.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -136.602940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.602940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.602940 (E_RNA) where: Base-Base interactions energy: -58.627 where: short stacking energy: -54.306 Base-Backbone interact. energy: 1.658 local terms energy: -79.633948 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -3.752 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: 10, replica: 1 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -131.796540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.796540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.796540 (E_RNA) where: Base-Base interactions energy: -47.944 where: short stacking energy: -46.810 Base-Backbone interact. energy: 1.205 local terms energy: -85.056936 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -34.991 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -3.494 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: 1, replica: 3 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -477.642070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.642070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.642070 (E_RNA) where: Base-Base interactions energy: -319.390 where: short stacking energy: -142.273 Base-Backbone interact. energy: -0.002 local terms energy: -158.250814 where: bonds (distance) C4'-P energy: -31.614 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -45.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -482.709674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.709674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.709674 (E_RNA) where: Base-Base interactions energy: -337.523 where: short stacking energy: -153.513 Base-Backbone interact. energy: 0.122 local terms energy: -145.308397 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -41.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -446.295945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.295945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.295945 (E_RNA) where: Base-Base interactions energy: -290.420 where: short stacking energy: -136.718 Base-Backbone interact. energy: -0.286 local terms energy: -155.590568 where: bonds (distance) C4'-P energy: -29.561 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -43.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -402.820017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.820017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.820017 (E_RNA) where: Base-Base interactions energy: -257.696 where: short stacking energy: -127.082 Base-Backbone interact. energy: -0.129 local terms energy: -144.994830 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -32.338 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -40.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -443.761290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.761290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.761290 (E_RNA) where: Base-Base interactions energy: -298.212 where: short stacking energy: -123.856 Base-Backbone interact. energy: -0.636 local terms energy: -144.913111 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -36.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -338.251962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.251962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.251962 (E_RNA) where: Base-Base interactions energy: -220.508 where: short stacking energy: -93.057 Base-Backbone interact. energy: -0.712 local terms energy: -117.032444 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -20.764 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -23.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -313.424096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.424096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.424096 (E_RNA) where: Base-Base interactions energy: -189.550 where: short stacking energy: -83.819 Base-Backbone interact. energy: 2.089 local terms energy: -125.963134 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -23.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -270.448475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.448475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.448475 (E_RNA) where: Base-Base interactions energy: -157.311 where: short stacking energy: -92.589 Base-Backbone interact. energy: 1.070 local terms energy: -114.207582 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -20.908 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: 1 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -154.774188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.774188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.774188 (E_RNA) where: Base-Base interactions energy: -72.716 where: short stacking energy: -69.884 Base-Backbone interact. energy: 1.273 local terms energy: -83.331291 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -16.317 flat angles P-C4'-P energy: -10.639 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: 10, replica: 6 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -145.081650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.081650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.081650 (E_RNA) where: Base-Base interactions energy: -66.883 where: short stacking energy: -32.565 Base-Backbone interact. energy: -0.666 local terms energy: -77.532516 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: 4.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -471.669779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.669779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.669779 (E_RNA) where: Base-Base interactions energy: -316.435 where: short stacking energy: -127.715 Base-Backbone interact. energy: -1.072 local terms energy: -154.162546 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -38.945 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: 305 Temperature: 0.950000 Total energy: -460.363018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.363018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.363018 (E_RNA) where: Base-Base interactions energy: -309.382 where: short stacking energy: -144.277 Base-Backbone interact. energy: -0.684 local terms energy: -150.297108 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -42.538 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: 7 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -473.482759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.482759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.482759 (E_RNA) where: Base-Base interactions energy: -317.879 where: short stacking energy: -133.323 Base-Backbone interact. energy: -0.411 local terms energy: -155.193106 where: bonds (distance) C4'-P energy: -34.650 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -39.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -441.352739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.352739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.352739 (E_RNA) where: Base-Base interactions energy: -304.511 where: short stacking energy: -126.070 Base-Backbone interact. energy: -1.652 local terms energy: -135.190289 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -31.761 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -32.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -400.695444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.695444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.695444 (E_RNA) where: Base-Base interactions energy: -259.178 where: short stacking energy: -127.647 Base-Backbone interact. energy: 0.110 local terms energy: -141.627322 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -40.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -349.646062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.646062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.646062 (E_RNA) where: Base-Base interactions energy: -213.969 where: short stacking energy: -91.934 Base-Backbone interact. energy: -0.991 local terms energy: -134.686060 where: bonds (distance) C4'-P energy: -32.433 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -28.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -323.844801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.844801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.844801 (E_RNA) where: Base-Base interactions energy: -209.846 where: short stacking energy: -100.757 Base-Backbone interact. energy: -1.191 local terms energy: -112.807915 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -23.081 flat angles P-C4'-P energy: -9.748 tors. eta vs tors. theta energy: -28.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -273.904694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.904694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.904694 (E_RNA) where: Base-Base interactions energy: -166.877 where: short stacking energy: -87.368 Base-Backbone interact. energy: -0.165 local terms energy: -106.862744 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -17.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -142.470904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.470904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.470904 (E_RNA) where: Base-Base interactions energy: -72.886 where: short stacking energy: -50.327 Base-Backbone interact. energy: -0.479 local terms energy: -69.105027 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -17.957 flat angles P-C4'-P energy: -11.121 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: 10, replica: 6 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -132.454009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.454009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.454009 (E_RNA) where: Base-Base interactions energy: -56.566 where: short stacking energy: -37.684 Base-Backbone interact. energy: 1.602 local terms energy: -77.489583 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -17.419 flat angles C4'-P-C4' energy: -21.613 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: 4.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -473.255559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.255559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.255559 (E_RNA) where: Base-Base interactions energy: -316.074 where: short stacking energy: -151.002 Base-Backbone interact. energy: 0.229 local terms energy: -157.410697 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -41.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -465.618361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.618361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.618361 (E_RNA) where: Base-Base interactions energy: -317.102 where: short stacking energy: -132.153 Base-Backbone interact. energy: -0.936 local terms energy: -147.580005 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -39.966 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: 7 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -473.215976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.215976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.215976 (E_RNA) where: Base-Base interactions energy: -331.718 where: short stacking energy: -153.257 Base-Backbone interact. energy: -1.310 local terms energy: -140.188158 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -42.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -448.479878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.479878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.479878 (E_RNA) where: Base-Base interactions energy: -303.186 where: short stacking energy: -115.666 Base-Backbone interact. energy: 0.075 local terms energy: -145.368739 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -35.544 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: 5 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -364.294032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.294032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.294032 (E_RNA) where: Base-Base interactions energy: -227.625 where: short stacking energy: -102.730 Base-Backbone interact. energy: -0.502 local terms energy: -136.167241 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -27.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -380.624837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.624837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.624837 (E_RNA) where: Base-Base interactions energy: -250.565 where: short stacking energy: -105.655 Base-Backbone interact. energy: 0.461 local terms energy: -130.520633 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -27.173 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: 8 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -278.014998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.014998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.014998 (E_RNA) where: Base-Base interactions energy: -170.863 where: short stacking energy: -74.837 Base-Backbone interact. energy: 0.062 local terms energy: -107.213181 where: bonds (distance) C4'-P energy: -32.596 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -11.644 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: 8, replica: 2 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -321.335222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.335222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.335222 (E_RNA) where: Base-Base interactions energy: -206.151 where: short stacking energy: -99.778 Base-Backbone interact. energy: -0.863 local terms energy: -114.322110 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -20.944 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: 9, replica: 1 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -132.048570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.048570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.048570 (E_RNA) where: Base-Base interactions energy: -56.574 where: short stacking energy: -41.132 Base-Backbone interact. energy: -1.029 local terms energy: -74.445197 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -13.997 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: 4.266 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: 10, replica: 6 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -144.281634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.281634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.281634 (E_RNA) where: Base-Base interactions energy: -53.754 where: short stacking energy: -38.557 Base-Backbone interact. energy: 0.100 local terms energy: -90.627985 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -1.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -460.576085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.576085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.576085 (E_RNA) where: Base-Base interactions energy: -305.911 where: short stacking energy: -134.623 Base-Backbone interact. energy: -0.217 local terms energy: -154.447552 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -39.322 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: 7 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -479.765020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.765020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.765020 (E_RNA) where: Base-Base interactions energy: -323.448 where: short stacking energy: -146.339 Base-Backbone interact. energy: -0.109 local terms energy: -156.208050 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -36.559 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -43.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -468.692540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.692540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.692540 (E_RNA) where: Base-Base interactions energy: -325.984 where: short stacking energy: -135.208 Base-Backbone interact. energy: -0.637 local terms energy: -142.071049 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -43.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -440.108286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.108286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.108286 (E_RNA) where: Base-Base interactions energy: -290.823 where: short stacking energy: -118.514 Base-Backbone interact. energy: -0.731 local terms energy: -148.554138 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -31.849 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -35.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -357.428880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.428880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.428880 (E_RNA) where: Base-Base interactions energy: -230.973 where: short stacking energy: -104.774 Base-Backbone interact. energy: 1.200 local terms energy: -127.655840 where: bonds (distance) C4'-P energy: -31.081 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -20.732 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: 4 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -373.850613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.850613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.850613 (E_RNA) where: Base-Base interactions energy: -249.479 where: short stacking energy: -112.136 Base-Backbone interact. energy: -0.901 local terms energy: -123.470676 where: bonds (distance) C4'-P energy: -32.229 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -31.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -284.918024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.918024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.918024 (E_RNA) where: Base-Base interactions energy: -173.543 where: short stacking energy: -89.175 Base-Backbone interact. energy: -0.928 local terms energy: -110.447434 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -22.573 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: 2 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -284.306018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.306018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.306018 (E_RNA) where: Base-Base interactions energy: -192.511 where: short stacking energy: -103.355 Base-Backbone interact. energy: 0.970 local terms energy: -92.765417 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -11.640 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -17.206 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: 1 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -150.770902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.770902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.770902 (E_RNA) where: Base-Base interactions energy: -53.655 where: short stacking energy: -47.490 Base-Backbone interact. energy: -0.238 local terms energy: -96.878217 where: bonds (distance) C4'-P energy: -28.903 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -20.454 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: 6 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -165.834437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.834437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.834437 (E_RNA) where: Base-Base interactions energy: -77.153 where: short stacking energy: -64.677 Base-Backbone interact. energy: 1.702 local terms energy: -90.383181 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -4.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -483.811706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.811706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.811706 (E_RNA) where: Base-Base interactions energy: -329.494 where: short stacking energy: -135.646 Base-Backbone interact. energy: 0.181 local terms energy: -154.498831 where: bonds (distance) C4'-P energy: -30.306 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -39.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -454.174601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.174601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.174601 (E_RNA) where: Base-Base interactions energy: -304.871 where: short stacking energy: -136.099 Base-Backbone interact. energy: -0.391 local terms energy: -148.912900 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -41.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -470.197748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.197748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.197748 (E_RNA) where: Base-Base interactions energy: -323.267 where: short stacking energy: -126.052 Base-Backbone interact. energy: -1.928 local terms energy: -145.001981 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -44.475 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: 4, replica: 10 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -443.218198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.218198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.218198 (E_RNA) where: Base-Base interactions energy: -293.409 where: short stacking energy: -122.307 Base-Backbone interact. energy: -0.406 local terms energy: -149.403606 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -37.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -415.081512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.081512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.081512 (E_RNA) where: Base-Base interactions energy: -270.834 where: short stacking energy: -124.281 Base-Backbone interact. energy: -0.128 local terms energy: -144.118696 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -35.536 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -39.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -367.676877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.676877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.676877 (E_RNA) where: Base-Base interactions energy: -236.365 where: short stacking energy: -99.962 Base-Backbone interact. energy: -0.393 local terms energy: -130.918842 where: bonds (distance) C4'-P energy: -32.474 bonds (distance) P-C4' energy: -33.341 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -27.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -321.414339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.414339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.414339 (E_RNA) where: Base-Base interactions energy: -195.588 where: short stacking energy: -90.285 Base-Backbone interact. energy: -0.552 local terms energy: -125.273783 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -20.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -278.929347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.929347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.929347 (E_RNA) where: Base-Base interactions energy: -165.299 where: short stacking energy: -84.402 Base-Backbone interact. energy: -0.170 local terms energy: -113.459820 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -20.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -143.394100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.394100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.394100 (E_RNA) where: Base-Base interactions energy: -48.803 where: short stacking energy: -40.457 Base-Backbone interact. energy: -0.265 local terms energy: -94.326552 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: 0.885 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: 6 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -165.030741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.030741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.030741 (E_RNA) where: Base-Base interactions energy: -74.128 where: short stacking energy: -46.424 Base-Backbone interact. energy: -0.816 local terms energy: -90.087312 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -18.870 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: 1.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -479.719530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.719530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.719530 (E_RNA) where: Base-Base interactions energy: -321.890 where: short stacking energy: -139.410 Base-Backbone interact. energy: -0.645 local terms energy: -157.184468 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -33.276 flat angles C4'-P-C4' energy: -34.682 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -42.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -466.749409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.749409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.749409 (E_RNA) where: Base-Base interactions energy: -311.967 where: short stacking energy: -138.098 Base-Backbone interact. energy: -0.424 local terms energy: -154.358700 where: bonds (distance) C4'-P energy: -34.107 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -43.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -446.443891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.443891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.443891 (E_RNA) where: Base-Base interactions energy: -298.365 where: short stacking energy: -134.571 Base-Backbone interact. energy: 0.979 local terms energy: -149.057669 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -34.924 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: 4, replica: 10 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -440.939155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.939155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.939155 (E_RNA) where: Base-Base interactions energy: -294.426 where: short stacking energy: -124.192 Base-Backbone interact. energy: -0.484 local terms energy: -146.028657 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -36.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -410.398323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.398323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.398323 (E_RNA) where: Base-Base interactions energy: -272.624 where: short stacking energy: -107.544 Base-Backbone interact. energy: -0.446 local terms energy: -137.328386 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -27.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -338.077085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.077085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.077085 (E_RNA) where: Base-Base interactions energy: -212.071 where: short stacking energy: -106.222 Base-Backbone interact. energy: -0.083 local terms energy: -125.922665 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -26.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -324.077830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.077830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.077830 (E_RNA) where: Base-Base interactions energy: -200.891 where: short stacking energy: -100.354 Base-Backbone interact. energy: -0.032 local terms energy: -123.154337 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -28.778 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: 8 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -261.245609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.245609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.245609 (E_RNA) where: Base-Base interactions energy: -156.790 where: short stacking energy: -70.126 Base-Backbone interact. energy: 2.281 local terms energy: -106.736559 where: bonds (distance) C4'-P energy: -16.196 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -15.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -137.719469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.719469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.719469 (E_RNA) where: Base-Base interactions energy: -45.156 where: short stacking energy: -43.439 Base-Backbone interact. energy: 0.043 local terms energy: -92.606836 where: bonds (distance) C4'-P energy: -29.830 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -2.202 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: 6 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -143.676104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.676104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.676104 (E_RNA) where: Base-Base interactions energy: -58.753 where: short stacking energy: -29.901 Base-Backbone interact. energy: 0.001 local terms energy: -84.923796 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -18.615 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -0.670 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: 7 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -490.562449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.562449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.562449 (E_RNA) where: Base-Base interactions energy: -324.730 where: short stacking energy: -148.712 Base-Backbone interact. energy: -0.138 local terms energy: -165.694282 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -32.426 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -46.671 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: 3 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -456.807594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.807594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.807594 (E_RNA) where: Base-Base interactions energy: -315.808 where: short stacking energy: -133.827 Base-Backbone interact. energy: -0.103 local terms energy: -140.896295 where: bonds (distance) C4'-P energy: -29.830 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -40.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -444.839831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.839831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.839831 (E_RNA) where: Base-Base interactions energy: -297.466 where: short stacking energy: -143.502 Base-Backbone interact. energy: -0.080 local terms energy: -147.293775 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -42.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -432.040204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.040204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.040204 (E_RNA) where: Base-Base interactions energy: -281.337 where: short stacking energy: -114.706 Base-Backbone interact. energy: 1.182 local terms energy: -151.885104 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -32.789 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -34.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -436.463317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.463317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.463317 (E_RNA) where: Base-Base interactions energy: -292.352 where: short stacking energy: -127.324 Base-Backbone interact. energy: -0.966 local terms energy: -143.145060 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -32.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -350.862017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.862017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.862017 (E_RNA) where: Base-Base interactions energy: -230.054 where: short stacking energy: -111.350 Base-Backbone interact. energy: -0.413 local terms energy: -120.394442 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -21.246 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -29.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -278.715297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.715297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.715297 (E_RNA) where: Base-Base interactions energy: -169.117 where: short stacking energy: -101.482 Base-Backbone interact. energy: -0.091 local terms energy: -109.507198 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -21.986 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: 8, replica: 5 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -316.745096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.745096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.745096 (E_RNA) where: Base-Base interactions energy: -191.282 where: short stacking energy: -88.294 Base-Backbone interact. energy: -0.184 local terms energy: -125.278409 where: bonds (distance) C4'-P energy: -32.521 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -16.943 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: 9, replica: 1 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -186.322412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.322412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.322412 (E_RNA) where: Base-Base interactions energy: -80.419 where: short stacking energy: -57.045 Base-Backbone interact. energy: -0.572 local terms energy: -105.330800 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -19.880 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: 10, replica: 6 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -130.968729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.968729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.968729 (E_RNA) where: Base-Base interactions energy: -55.817 where: short stacking energy: -45.673 Base-Backbone interact. energy: 8.165 local terms energy: -83.317111 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -10.829 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: 1, replica: 7 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -490.050610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.050610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.050610 (E_RNA) where: Base-Base interactions energy: -330.878 where: short stacking energy: -152.116 Base-Backbone interact. energy: -0.386 local terms energy: -158.785855 where: bonds (distance) C4'-P energy: -32.492 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -44.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -474.699271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.699271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.699271 (E_RNA) where: Base-Base interactions energy: -320.237 where: short stacking energy: -141.274 Base-Backbone interact. energy: -0.216 local terms energy: -154.246344 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -32.721 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -44.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -444.642343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.642343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.642343 (E_RNA) where: Base-Base interactions energy: -289.126 where: short stacking energy: -135.382 Base-Backbone interact. energy: 0.573 local terms energy: -156.089538 where: bonds (distance) C4'-P energy: -33.044 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -36.145 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -35.770 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: 311 Temperature: 1.050000 Total energy: -442.022975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.022975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.022975 (E_RNA) where: Base-Base interactions energy: -298.669 where: short stacking energy: -128.216 Base-Backbone interact. energy: -0.599 local terms energy: -142.754902 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -39.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -438.464204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.464204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.464204 (E_RNA) where: Base-Base interactions energy: -304.112 where: short stacking energy: -116.598 Base-Backbone interact. energy: -0.471 local terms energy: -133.881687 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -31.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -318.161581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.161581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.161581 (E_RNA) where: Base-Base interactions energy: -191.795 where: short stacking energy: -97.821 Base-Backbone interact. energy: 0.322 local terms energy: -126.688317 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -22.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -288.201799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.201799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.201799 (E_RNA) where: Base-Base interactions energy: -175.648 where: short stacking energy: -71.190 Base-Backbone interact. energy: -1.042 local terms energy: -111.512062 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -14.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -321.168251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.168251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.168251 (E_RNA) where: Base-Base interactions energy: -200.663 where: short stacking energy: -94.603 Base-Backbone interact. energy: -0.110 local terms energy: -120.395892 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -32.517 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -21.376 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: 1 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -157.008489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.008489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.008489 (E_RNA) where: Base-Base interactions energy: -54.207 where: short stacking energy: -45.332 Base-Backbone interact. energy: -0.243 local terms energy: -102.558378 where: bonds (distance) C4'-P energy: -31.026 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -23.487 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -3.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -127.509343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.509343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.509343 (E_RNA) where: Base-Base interactions energy: -37.584 where: short stacking energy: -23.211 Base-Backbone interact. energy: -1.167 local terms energy: -88.758714 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -8.105 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: 1, replica: 7 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -495.493193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.493193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.493193 (E_RNA) where: Base-Base interactions energy: -340.940 where: short stacking energy: -151.473 Base-Backbone interact. energy: 0.664 local terms energy: -155.217261 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -35.436 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -41.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -458.780746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.780746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.780746 (E_RNA) where: Base-Base interactions energy: -305.012 where: short stacking energy: -135.739 Base-Backbone interact. energy: -0.360 local terms energy: -153.408337 where: bonds (distance) C4'-P energy: -31.279 bonds (distance) P-C4' energy: -32.150 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -40.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -454.959345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.959345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.959345 (E_RNA) where: Base-Base interactions energy: -305.419 where: short stacking energy: -132.113 Base-Backbone interact. energy: 1.574 local terms energy: -151.114313 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -42.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -432.369348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.369348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.369348 (E_RNA) where: Base-Base interactions energy: -283.123 where: short stacking energy: -128.529 Base-Backbone interact. energy: 0.352 local terms energy: -149.598585 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -38.190 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: 4 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -431.022613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.022613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.022613 (E_RNA) where: Base-Base interactions energy: -299.608 where: short stacking energy: -116.471 Base-Backbone interact. energy: -0.507 local terms energy: -130.907297 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -35.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -319.539985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.539985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.539985 (E_RNA) where: Base-Base interactions energy: -191.698 where: short stacking energy: -94.351 Base-Backbone interact. energy: -0.023 local terms energy: -127.818958 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -29.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -335.422062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.422062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.422062 (E_RNA) where: Base-Base interactions energy: -205.717 where: short stacking energy: -94.362 Base-Backbone interact. energy: -0.262 local terms energy: -129.443279 where: bonds (distance) C4'-P energy: -31.097 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -20.313 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -28.486 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: 8, replica: 8 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -283.994607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.994607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.994607 (E_RNA) where: Base-Base interactions energy: -168.429 where: short stacking energy: -86.799 Base-Backbone interact. energy: 0.732 local terms energy: -116.297756 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -25.029 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: 6 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -160.921415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.921415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.921415 (E_RNA) where: Base-Base interactions energy: -80.306 where: short stacking energy: -51.780 Base-Backbone interact. energy: -1.156 local terms energy: -79.459615 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -16.336 flat angles P-C4'-P energy: -9.404 tors. eta vs tors. theta energy: -5.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -133.554315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.554315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.554315 (E_RNA) where: Base-Base interactions energy: -56.421 where: short stacking energy: -47.638 Base-Backbone interact. energy: -0.423 local terms energy: -76.709978 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -1.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -486.448587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.448587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.448587 (E_RNA) where: Base-Base interactions energy: -333.363 where: short stacking energy: -140.893 Base-Backbone interact. energy: 0.105 local terms energy: -153.190420 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -44.639 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: 2, replica: 10 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -469.566826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.566826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.566826 (E_RNA) where: Base-Base interactions energy: -314.119 where: short stacking energy: -132.975 Base-Backbone interact. energy: -0.910 local terms energy: -154.537623 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -43.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -444.216923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.216923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.216923 (E_RNA) where: Base-Base interactions energy: -292.508 where: short stacking energy: -124.895 Base-Backbone interact. energy: -1.542 local terms energy: -150.167290 where: bonds (distance) C4'-P energy: -31.317 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -38.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -421.911381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.911381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.911381 (E_RNA) where: Base-Base interactions energy: -287.532 where: short stacking energy: -112.537 Base-Backbone interact. energy: -0.408 local terms energy: -133.972351 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -25.823 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: 5, replica: 9 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -435.121901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.121901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.121901 (E_RNA) where: Base-Base interactions energy: -285.889 where: short stacking energy: -137.142 Base-Backbone interact. energy: -0.175 local terms energy: -149.058269 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -40.670 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: 5 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -358.167876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.167876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.167876 (E_RNA) where: Base-Base interactions energy: -224.728 where: short stacking energy: -104.085 Base-Backbone interact. energy: -0.114 local terms energy: -133.325328 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -29.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -325.810928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.810928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.810928 (E_RNA) where: Base-Base interactions energy: -215.434 where: short stacking energy: -106.086 Base-Backbone interact. energy: -0.172 local terms energy: -110.204765 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -23.010 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: 8, replica: 8 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -290.022902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.022902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.022902 (E_RNA) where: Base-Base interactions energy: -184.429 where: short stacking energy: -79.967 Base-Backbone interact. energy: -0.283 local terms energy: -105.310864 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -16.404 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: 9, replica: 6 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -149.591917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.591917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.591917 (E_RNA) where: Base-Base interactions energy: -55.145 where: short stacking energy: -55.145 Base-Backbone interact. energy: -0.115 local terms energy: -94.332237 where: bonds (distance) C4'-P energy: -30.841 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -6.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -135.881162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.881162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.881162 (E_RNA) where: Base-Base interactions energy: -47.191 where: short stacking energy: -37.725 Base-Backbone interact. energy: -1.203 local terms energy: -87.486542 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: 1.369 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: 1, replica: 7 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -488.164379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.164379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.164379 (E_RNA) where: Base-Base interactions energy: -328.413 where: short stacking energy: -143.481 Base-Backbone interact. energy: -0.156 local terms energy: -159.595016 where: bonds (distance) C4'-P energy: -35.693 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -41.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -468.009204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.009204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.009204 (E_RNA) where: Base-Base interactions energy: -315.984 where: short stacking energy: -136.256 Base-Backbone interact. energy: -0.194 local terms energy: -151.831047 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -39.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -442.390931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.390931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.390931 (E_RNA) where: Base-Base interactions energy: -300.082 where: short stacking energy: -116.934 Base-Backbone interact. energy: -0.129 local terms energy: -142.180235 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -32.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -456.029743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.029743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.029743 (E_RNA) where: Base-Base interactions energy: -314.578 where: short stacking energy: -133.651 Base-Backbone interact. energy: -0.261 local terms energy: -141.190480 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -35.959 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: 5, replica: 9 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -420.588565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.588565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.588565 (E_RNA) where: Base-Base interactions energy: -287.407 where: short stacking energy: -133.719 Base-Backbone interact. energy: -1.226 local terms energy: -131.955519 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -33.259 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: 6, replica: 5 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -355.909234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.909234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.909234 (E_RNA) where: Base-Base interactions energy: -224.954 where: short stacking energy: -109.804 Base-Backbone interact. energy: -0.062 local terms energy: -130.893484 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -29.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -327.783699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.783699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.783699 (E_RNA) where: Base-Base interactions energy: -205.415 where: short stacking energy: -90.222 Base-Backbone interact. energy: -0.115 local terms energy: -122.253589 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -21.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -278.861919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.861919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.861919 (E_RNA) where: Base-Base interactions energy: -174.370 where: short stacking energy: -68.198 Base-Backbone interact. energy: -0.562 local terms energy: -103.929921 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -12.732 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: 9, replica: 1 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -163.927360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.927360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.927360 (E_RNA) where: Base-Base interactions energy: -60.927 where: short stacking energy: -52.680 Base-Backbone interact. energy: -1.049 local terms energy: -101.951351 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -9.731 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: 6 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -165.596469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.596469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.596469 (E_RNA) where: Base-Base interactions energy: -74.947 where: short stacking energy: -30.292 Base-Backbone interact. energy: 2.862 local terms energy: -93.512278 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -6.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -490.313755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.313755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.313755 (E_RNA) where: Base-Base interactions energy: -336.785 where: short stacking energy: -154.051 Base-Backbone interact. energy: -0.085 local terms energy: -153.443713 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -43.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -467.599623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.599623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.599623 (E_RNA) where: Base-Base interactions energy: -325.348 where: short stacking energy: -137.357 Base-Backbone interact. energy: 1.299 local terms energy: -143.550666 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -39.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -465.140550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.140550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.140550 (E_RNA) where: Base-Base interactions energy: -320.429 where: short stacking energy: -143.922 Base-Backbone interact. energy: 2.571 local terms energy: -147.282953 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -43.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -440.408092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.408092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.408092 (E_RNA) where: Base-Base interactions energy: -298.895 where: short stacking energy: -123.263 Base-Backbone interact. energy: -0.748 local terms energy: -140.765590 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -29.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -415.710089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.710089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.710089 (E_RNA) where: Base-Base interactions energy: -280.491 where: short stacking energy: -126.922 Base-Backbone interact. energy: 0.196 local terms energy: -135.415234 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -30.584 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: 5 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -339.010763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.010763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.010763 (E_RNA) where: Base-Base interactions energy: -209.549 where: short stacking energy: -102.832 Base-Backbone interact. energy: -0.115 local terms energy: -129.346996 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -32.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -332.918237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.918237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.918237 (E_RNA) where: Base-Base interactions energy: -206.878 where: short stacking energy: -92.333 Base-Backbone interact. energy: -0.853 local terms energy: -125.186753 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -8.872 tors. eta vs tors. theta energy: -27.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -329.810069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.810069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.810069 (E_RNA) where: Base-Base interactions energy: -211.969 where: short stacking energy: -107.558 Base-Backbone interact. energy: -1.091 local terms energy: -116.749369 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -21.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -140.410280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.410280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.410280 (E_RNA) where: Base-Base interactions energy: -40.990 where: short stacking energy: -41.482 Base-Backbone interact. energy: 5.153 local terms energy: -104.573580 where: bonds (distance) C4'-P energy: -30.956 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -2.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -199.304128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.304128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.304128 (E_RNA) where: Base-Base interactions energy: -102.263 where: short stacking energy: -59.916 Base-Backbone interact. energy: -0.920 local terms energy: -96.121575 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -21.063 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -6.814 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: 10 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -485.373672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.373672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.373672 (E_RNA) where: Base-Base interactions energy: -327.856 where: short stacking energy: -140.069 Base-Backbone interact. energy: -0.451 local terms energy: -157.066440 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -41.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -492.074221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.074221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.074221 (E_RNA) where: Base-Base interactions energy: -331.073 where: short stacking energy: -151.273 Base-Backbone interact. energy: -0.805 local terms energy: -160.196865 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -35.021 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -44.640 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: 316 Temperature: 1.000000 Total energy: -469.964689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.964689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.964689 (E_RNA) where: Base-Base interactions energy: -307.201 where: short stacking energy: -130.974 Base-Backbone interact. energy: -0.036 local terms energy: -162.727827 where: bonds (distance) C4'-P energy: -32.554 bonds (distance) P-C4' energy: -34.113 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -42.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -432.856885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.856885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.856885 (E_RNA) where: Base-Base interactions energy: -289.627 where: short stacking energy: -118.376 Base-Backbone interact. energy: -0.475 local terms energy: -142.754525 where: bonds (distance) C4'-P energy: -32.774 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -31.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -368.312874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.312874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.312874 (E_RNA) where: Base-Base interactions energy: -234.953 where: short stacking energy: -103.891 Base-Backbone interact. energy: -0.498 local terms energy: -132.861274 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -31.321 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: 9 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -405.133198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.133198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.133198 (E_RNA) where: Base-Base interactions energy: -276.552 where: short stacking energy: -133.197 Base-Backbone interact. energy: -0.270 local terms energy: -128.310910 where: bonds (distance) C4'-P energy: -12.757 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -39.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -327.349828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.349828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.349828 (E_RNA) where: Base-Base interactions energy: -213.419 where: short stacking energy: -102.621 Base-Backbone interact. energy: -1.413 local terms energy: -112.517315 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -19.174 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -27.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -301.582367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.582367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.582367 (E_RNA) where: Base-Base interactions energy: -182.587 where: short stacking energy: -86.829 Base-Backbone interact. energy: -0.647 local terms energy: -118.348602 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -32.122 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -18.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -152.015750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.015750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.015750 (E_RNA) where: Base-Base interactions energy: -56.963 where: short stacking energy: -37.251 Base-Backbone interact. energy: -0.858 local terms energy: -94.195055 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -4.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -151.386299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.386299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.386299 (E_RNA) where: Base-Base interactions energy: -63.144 where: short stacking energy: -48.772 Base-Backbone interact. energy: 0.235 local terms energy: -88.476719 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -4.402 tors. eta vs tors. theta energy: -2.686 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: 317 Temperature: 0.900000 Total energy: -479.318891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.318891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.318891 (E_RNA) where: Base-Base interactions energy: -331.568 where: short stacking energy: -145.760 Base-Backbone interact. energy: -0.530 local terms energy: -147.220415 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -39.073 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: 2, replica: 7 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -474.822117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.822117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.822117 (E_RNA) where: Base-Base interactions energy: -322.246 where: short stacking energy: -128.810 Base-Backbone interact. energy: -0.875 local terms energy: -151.701568 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -38.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -444.407423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.407423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.407423 (E_RNA) where: Base-Base interactions energy: -300.447 where: short stacking energy: -129.630 Base-Backbone interact. energy: -0.115 local terms energy: -143.845122 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -36.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -401.065456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.065456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.065456 (E_RNA) where: Base-Base interactions energy: -257.755 where: short stacking energy: -127.541 Base-Backbone interact. energy: -2.034 local terms energy: -141.276350 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -36.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -434.253923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.253923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.253923 (E_RNA) where: Base-Base interactions energy: -297.480 where: short stacking energy: -119.898 Base-Backbone interact. energy: -0.917 local terms energy: -135.857394 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -35.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -386.821142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.821142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.821142 (E_RNA) where: Base-Base interactions energy: -252.979 where: short stacking energy: -129.071 Base-Backbone interact. energy: -0.159 local terms energy: -133.683338 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -37.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -324.431630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.431630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.431630 (E_RNA) where: Base-Base interactions energy: -196.914 where: short stacking energy: -89.446 Base-Backbone interact. energy: 3.410 local terms energy: -130.928457 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -35.839 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -21.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -309.746506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.746506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.746506 (E_RNA) where: Base-Base interactions energy: -191.258 where: short stacking energy: -92.199 Base-Backbone interact. energy: 0.296 local terms energy: -118.784471 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -28.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -199.938020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.938020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.938020 (E_RNA) where: Base-Base interactions energy: -99.627 where: short stacking energy: -54.615 Base-Backbone interact. energy: 0.707 local terms energy: -101.018390 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -15.311 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: 1 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -132.332485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.332485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.332485 (E_RNA) where: Base-Base interactions energy: -45.600 where: short stacking energy: -43.996 Base-Backbone interact. energy: -0.337 local terms energy: -86.395602 where: bonds (distance) C4'-P energy: -33.839 bonds (distance) P-C4' energy: -18.162 flat angles C4'-P-C4' energy: -20.245 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -1.690 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: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -493.183142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.183142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.183142 (E_RNA) where: Base-Base interactions energy: -329.250 where: short stacking energy: -145.967 Base-Backbone interact. energy: -0.358 local terms energy: -163.574524 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -35.928 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -44.286 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: 10 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -464.652388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.652388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.652388 (E_RNA) where: Base-Base interactions energy: -315.312 where: short stacking energy: -124.810 Base-Backbone interact. energy: 2.891 local terms energy: -152.231315 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -37.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -455.226084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.226084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.226084 (E_RNA) where: Base-Base interactions energy: -309.719 where: short stacking energy: -130.143 Base-Backbone interact. energy: -0.399 local terms energy: -145.107806 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -44.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -379.314517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.314517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.314517 (E_RNA) where: Base-Base interactions energy: -232.426 where: short stacking energy: -129.311 Base-Backbone interact. energy: -0.036 local terms energy: -146.852997 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -40.167 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: 4 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -417.606489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.606489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.606489 (E_RNA) where: Base-Base interactions energy: -287.177 where: short stacking energy: -124.584 Base-Backbone interact. energy: -0.201 local terms energy: -130.228749 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -32.956 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: 6, replica: 9 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -328.649269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.649269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.649269 (E_RNA) where: Base-Base interactions energy: -202.517 where: short stacking energy: -106.036 Base-Backbone interact. energy: 0.724 local terms energy: -126.855995 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -31.588 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -32.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -300.553217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.553217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.553217 (E_RNA) where: Base-Base interactions energy: -175.021 where: short stacking energy: -92.987 Base-Backbone interact. energy: 0.361 local terms energy: -125.892778 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -28.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -311.777906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.777906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.777906 (E_RNA) where: Base-Base interactions energy: -203.153 where: short stacking energy: -88.074 Base-Backbone interact. energy: -0.675 local terms energy: -107.949847 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -17.045 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: 9, replica: 1 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -141.654560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.654560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.654560 (E_RNA) where: Base-Base interactions energy: -55.782 where: short stacking energy: -46.055 Base-Backbone interact. energy: -0.560 local terms energy: -85.313213 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -19.989 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: 0.229 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: 318 Temperature: 1.350000 Total energy: -158.895279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.895279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.895279 (E_RNA) where: Base-Base interactions energy: -68.017 where: short stacking energy: -53.522 Base-Backbone interact. energy: -0.432 local terms energy: -90.446600 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -18.232 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -6.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -490.695233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.695233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.695233 (E_RNA) where: Base-Base interactions energy: -334.135 where: short stacking energy: -149.648 Base-Backbone interact. energy: -0.084 local terms energy: -156.476590 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -32.632 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -41.939 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: 3 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -460.336480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.336480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.336480 (E_RNA) where: Base-Base interactions energy: -309.522 where: short stacking energy: -131.636 Base-Backbone interact. energy: -0.091 local terms energy: -150.723209 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -38.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -460.114969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.114969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.114969 (E_RNA) where: Base-Base interactions energy: -302.591 where: short stacking energy: -127.027 Base-Backbone interact. energy: -0.711 local terms energy: -156.813136 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -35.888 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -37.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -437.991973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.991973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.991973 (E_RNA) where: Base-Base interactions energy: -294.939 where: short stacking energy: -126.933 Base-Backbone interact. energy: -0.763 local terms energy: -142.290054 where: bonds (distance) C4'-P energy: -32.170 bonds (distance) P-C4' energy: -34.484 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -34.816 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: 5 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -371.249430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.249430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.249430 (E_RNA) where: Base-Base interactions energy: -230.874 where: short stacking energy: -117.765 Base-Backbone interact. energy: 2.523 local terms energy: -142.898321 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -33.468 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -36.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -333.668883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.668883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.668883 (E_RNA) where: Base-Base interactions energy: -212.838 where: short stacking energy: -90.955 Base-Backbone interact. energy: 0.897 local terms energy: -121.728770 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -25.453 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: 7, replica: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -317.060334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.060334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.060334 (E_RNA) where: Base-Base interactions energy: -189.079 where: short stacking energy: -93.419 Base-Backbone interact. energy: -1.087 local terms energy: -126.893742 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -20.666 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: 2 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -307.019907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.019907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.019907 (E_RNA) where: Base-Base interactions energy: -198.218 where: short stacking energy: -95.754 Base-Backbone interact. energy: 1.280 local terms energy: -110.082401 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -22.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -159.082269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.082269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.082269 (E_RNA) where: Base-Base interactions energy: -71.793 where: short stacking energy: -34.716 Base-Backbone interact. energy: -0.600 local terms energy: -86.689129 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -3.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -140.401585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.401585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.401585 (E_RNA) where: Base-Base interactions energy: -70.465 where: short stacking energy: -48.790 Base-Backbone interact. energy: -1.681 local terms energy: -68.255951 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -17.952 flat angles P-C4'-P energy: -9.107 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: 7 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -485.420012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.420012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.420012 (E_RNA) where: Base-Base interactions energy: -336.451 where: short stacking energy: -148.583 Base-Backbone interact. energy: -0.301 local terms energy: -148.667768 where: bonds (distance) C4'-P energy: -30.563 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -37.180 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: 3 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -478.909779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.909779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.909779 (E_RNA) where: Base-Base interactions energy: -328.101 where: short stacking energy: -132.690 Base-Backbone interact. energy: -0.232 local terms energy: -150.577098 where: bonds (distance) C4'-P energy: -29.673 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -39.586 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: 10 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -455.361154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.361154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.361154 (E_RNA) where: Base-Base interactions energy: -298.647 where: short stacking energy: -134.310 Base-Backbone interact. energy: -0.079 local terms energy: -156.634917 where: bonds (distance) C4'-P energy: -33.270 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -38.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -437.820858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.820858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.820858 (E_RNA) where: Base-Base interactions energy: -300.672 where: short stacking energy: -111.487 Base-Backbone interact. energy: -0.577 local terms energy: -136.571173 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -31.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -360.103309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.103309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.103309 (E_RNA) where: Base-Base interactions energy: -220.760 where: short stacking energy: -105.082 Base-Backbone interact. energy: 1.070 local terms energy: -140.414079 where: bonds (distance) C4'-P energy: -31.821 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -31.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -344.784815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.784815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.784815 (E_RNA) where: Base-Base interactions energy: -218.359 where: short stacking energy: -92.540 Base-Backbone interact. energy: -0.593 local terms energy: -125.833105 where: bonds (distance) C4'-P energy: -31.325 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -22.103 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: 7, replica: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -317.279034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.279034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.279034 (E_RNA) where: Base-Base interactions energy: -193.875 where: short stacking energy: -111.458 Base-Backbone interact. energy: -0.553 local terms energy: -122.850316 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -28.427 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: 8, replica: 2 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -308.494504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.494504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.494504 (E_RNA) where: Base-Base interactions energy: -190.696 where: short stacking energy: -92.344 Base-Backbone interact. energy: -0.666 local terms energy: -117.131973 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -17.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -154.871748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.871748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.871748 (E_RNA) where: Base-Base interactions energy: -50.444 where: short stacking energy: -43.055 Base-Backbone interact. energy: -0.562 local terms energy: -103.865579 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -5.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -142.799632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.799632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.799632 (E_RNA) where: Base-Base interactions energy: -48.599 where: short stacking energy: -45.737 Base-Backbone interact. energy: -0.981 local terms energy: -93.219536 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -12.941 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: 1, replica: 7 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -490.785111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.785111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.785111 (E_RNA) where: Base-Base interactions energy: -330.126 where: short stacking energy: -151.674 Base-Backbone interact. energy: -0.507 local terms energy: -160.152080 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -45.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -468.104905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.104905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.104905 (E_RNA) where: Base-Base interactions energy: -316.969 where: short stacking energy: -136.712 Base-Backbone interact. energy: -0.844 local terms energy: -150.291792 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -39.789 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: 3 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -468.292570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.292570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.292570 (E_RNA) where: Base-Base interactions energy: -311.652 where: short stacking energy: -131.705 Base-Backbone interact. energy: -0.128 local terms energy: -156.512927 where: bonds (distance) C4'-P energy: -31.647 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -35.560 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -35.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -425.414092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.414092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.414092 (E_RNA) where: Base-Base interactions energy: -297.099 where: short stacking energy: -111.095 Base-Backbone interact. energy: -0.115 local terms energy: -128.200009 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -28.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -372.892273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.892273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.892273 (E_RNA) where: Base-Base interactions energy: -239.519 where: short stacking energy: -111.316 Base-Backbone interact. energy: -0.309 local terms energy: -133.064555 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -29.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -353.495742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.495742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.495742 (E_RNA) where: Base-Base interactions energy: -221.916 where: short stacking energy: -92.683 Base-Backbone interact. energy: -0.488 local terms energy: -131.091091 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -33.488 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -23.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -308.417026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.417026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.417026 (E_RNA) where: Base-Base interactions energy: -195.545 where: short stacking energy: -95.998 Base-Backbone interact. energy: -0.539 local terms energy: -112.333120 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -21.598 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -26.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -314.396360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.396360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.396360 (E_RNA) where: Base-Base interactions energy: -195.368 where: short stacking energy: -84.084 Base-Backbone interact. energy: -0.389 local terms energy: -118.638834 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -16.111 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: 6 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -144.847810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.847810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.847810 (E_RNA) where: Base-Base interactions energy: -59.618 where: short stacking energy: -37.650 Base-Backbone interact. energy: -1.028 local terms energy: -84.201842 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -17.683 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: 0.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -143.018805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.018805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.018805 (E_RNA) where: Base-Base interactions energy: -51.572 where: short stacking energy: -41.329 Base-Backbone interact. energy: -0.614 local terms energy: -90.832595 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -9.023 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: 1, replica: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -494.902196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.902196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.902196 (E_RNA) where: Base-Base interactions energy: -336.110 where: short stacking energy: -146.325 Base-Backbone interact. energy: -0.555 local terms energy: -158.237279 where: bonds (distance) C4'-P energy: -32.064 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -43.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -459.659909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.659909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.659909 (E_RNA) where: Base-Base interactions energy: -302.261 where: short stacking energy: -126.197 Base-Backbone interact. energy: -1.235 local terms energy: -156.163436 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -41.058 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: 4 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -452.151894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.151894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.151894 (E_RNA) where: Base-Base interactions energy: -309.452 where: short stacking energy: -119.078 Base-Backbone interact. energy: -3.571 local terms energy: -139.128420 where: bonds (distance) C4'-P energy: -29.910 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -30.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -446.484671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.484671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.484671 (E_RNA) where: Base-Base interactions energy: -301.132 where: short stacking energy: -133.964 Base-Backbone interact. energy: -0.058 local terms energy: -145.294653 where: bonds (distance) C4'-P energy: -30.695 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -36.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -370.705854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.705854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.705854 (E_RNA) where: Base-Base interactions energy: -229.292 where: short stacking energy: -112.357 Base-Backbone interact. energy: -0.577 local terms energy: -140.836760 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -31.412 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: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -307.384376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.384376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.384376 (E_RNA) where: Base-Base interactions energy: -187.708 where: short stacking energy: -97.934 Base-Backbone interact. energy: -0.290 local terms energy: -119.385763 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -25.318 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: 2 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -319.010199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.010199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.010199 (E_RNA) where: Base-Base interactions energy: -210.996 where: short stacking energy: -93.406 Base-Backbone interact. energy: -0.207 local terms energy: -107.806961 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -21.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -294.604962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.604962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.604962 (E_RNA) where: Base-Base interactions energy: -185.797 where: short stacking energy: -90.412 Base-Backbone interact. energy: -0.301 local terms energy: -108.507105 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -15.041 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: 1 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -150.002279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.002279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.002279 (E_RNA) where: Base-Base interactions energy: -59.571 where: short stacking energy: -54.708 Base-Backbone interact. energy: 0.133 local terms energy: -90.564175 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -5.492 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: 6 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -130.000033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.000033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.000033 (E_RNA) where: Base-Base interactions energy: -44.775 where: short stacking energy: -32.544 Base-Backbone interact. energy: -0.279 local terms energy: -84.945918 where: bonds (distance) C4'-P energy: -30.580 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -15.476 flat angles P-C4'-P energy: -13.118 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: 1, replica: 7 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -495.237934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.237934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.237934 (E_RNA) where: Base-Base interactions energy: -327.251 where: short stacking energy: -147.397 Base-Backbone interact. energy: -0.210 local terms energy: -167.776708 where: bonds (distance) C4'-P energy: -32.891 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -35.881 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -48.821 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: 2, replica: 10 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -460.357727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.357727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.357727 (E_RNA) where: Base-Base interactions energy: -302.836 where: short stacking energy: -129.010 Base-Backbone interact. energy: 0.144 local terms energy: -157.666541 where: bonds (distance) C4'-P energy: -33.443 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -38.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -441.744902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.744902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.744902 (E_RNA) where: Base-Base interactions energy: -297.941 where: short stacking energy: -111.282 Base-Backbone interact. energy: -1.108 local terms energy: -142.696274 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -29.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -431.995164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.995164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.995164 (E_RNA) where: Base-Base interactions energy: -287.993 where: short stacking energy: -119.685 Base-Backbone interact. energy: -0.622 local terms energy: -143.380151 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -38.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -362.727312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.727312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.727312 (E_RNA) where: Base-Base interactions energy: -236.756 where: short stacking energy: -113.691 Base-Backbone interact. energy: -0.494 local terms energy: -125.477228 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -33.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -316.169956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.169956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.169956 (E_RNA) where: Base-Base interactions energy: -196.468 where: short stacking energy: -92.716 Base-Backbone interact. energy: -0.158 local terms energy: -119.544089 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -22.285 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: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -310.580166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.580166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.580166 (E_RNA) where: Base-Base interactions energy: -193.971 where: short stacking energy: -84.834 Base-Backbone interact. energy: -0.444 local terms energy: -116.164737 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -11.188 tors. eta vs tors. theta energy: -21.090 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: 9 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -277.296494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.296494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.296494 (E_RNA) where: Base-Base interactions energy: -162.171 where: short stacking energy: -89.219 Base-Backbone interact. energy: 2.227 local terms energy: -117.351653 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -23.432 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: 323 Temperature: 1.300000 Total energy: -137.354520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.354520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.354520 (E_RNA) where: Base-Base interactions energy: -53.103 where: short stacking energy: -44.521 Base-Backbone interact. energy: 0.415 local terms energy: -84.666974 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: 1.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -127.772294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.772294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.772294 (E_RNA) where: Base-Base interactions energy: -52.341 where: short stacking energy: -44.241 Base-Backbone interact. energy: -0.549 local terms energy: -74.882547 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -20.983 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: 10.323 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: 7 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -493.215316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.215316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.215316 (E_RNA) where: Base-Base interactions energy: -335.026 where: short stacking energy: -142.390 Base-Backbone interact. energy: -0.256 local terms energy: -157.933738 where: bonds (distance) C4'-P energy: -33.874 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -40.484 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: 10 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -470.306370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.306370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.306370 (E_RNA) where: Base-Base interactions energy: -318.050 where: short stacking energy: -138.862 Base-Backbone interact. energy: -0.629 local terms energy: -151.626543 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -43.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -458.729584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.729584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.729584 (E_RNA) where: Base-Base interactions energy: -315.453 where: short stacking energy: -134.892 Base-Backbone interact. energy: -0.989 local terms energy: -142.287545 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -39.165 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: 4 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -428.447824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.447824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.447824 (E_RNA) where: Base-Base interactions energy: -289.513 where: short stacking energy: -118.615 Base-Backbone interact. energy: -0.206 local terms energy: -138.729668 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -27.352 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: 5, replica: 2 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -354.557403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.557403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.557403 (E_RNA) where: Base-Base interactions energy: -226.419 where: short stacking energy: -92.928 Base-Backbone interact. energy: -0.267 local terms energy: -127.871567 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -27.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -359.268485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.268485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.268485 (E_RNA) where: Base-Base interactions energy: -227.139 where: short stacking energy: -102.703 Base-Backbone interact. energy: -0.821 local terms energy: -131.308069 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -29.277 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: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -295.767286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.767286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.767286 (E_RNA) where: Base-Base interactions energy: -186.107 where: short stacking energy: -81.172 Base-Backbone interact. energy: 0.594 local terms energy: -110.254698 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -16.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -267.230911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.230911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.230911 (E_RNA) where: Base-Base interactions energy: -150.021 where: short stacking energy: -72.096 Base-Backbone interact. energy: -0.052 local terms energy: -117.158274 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -19.847 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -25.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -146.714444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.714444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.714444 (E_RNA) where: Base-Base interactions energy: -62.196 where: short stacking energy: -62.196 Base-Backbone interact. energy: -0.206 local terms energy: -84.312930 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -19.107 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -5.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -142.659422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.659422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.659422 (E_RNA) where: Base-Base interactions energy: -48.831 where: short stacking energy: -45.251 Base-Backbone interact. energy: -1.273 local terms energy: -92.555365 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -2.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -479.572932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.572932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.572932 (E_RNA) where: Base-Base interactions energy: -321.119 where: short stacking energy: -143.557 Base-Backbone interact. energy: -0.281 local terms energy: -158.172880 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -43.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -473.833107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.833107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.833107 (E_RNA) where: Base-Base interactions energy: -315.486 where: short stacking energy: -131.747 Base-Backbone interact. energy: -0.534 local terms energy: -157.812889 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -34.334 flat angles C4'-P-C4' energy: -35.516 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -39.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -460.695597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.695597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.695597 (E_RNA) where: Base-Base interactions energy: -310.096 where: short stacking energy: -137.552 Base-Backbone interact. energy: -0.831 local terms energy: -149.769372 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -31.923 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -43.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -427.902082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.902082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.902082 (E_RNA) where: Base-Base interactions energy: -296.547 where: short stacking energy: -123.802 Base-Backbone interact. energy: -0.665 local terms energy: -130.690136 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -21.789 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -31.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -380.309185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.309185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.309185 (E_RNA) where: Base-Base interactions energy: -248.335 where: short stacking energy: -114.339 Base-Backbone interact. energy: -0.335 local terms energy: -131.639681 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -32.549 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -27.477 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: 5 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -356.351902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.351902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.351902 (E_RNA) where: Base-Base interactions energy: -224.247 where: short stacking energy: -120.820 Base-Backbone interact. energy: -0.088 local terms energy: -132.016504 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -36.077 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: 8 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -316.848110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.848110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.848110 (E_RNA) where: Base-Base interactions energy: -206.844 where: short stacking energy: -83.835 Base-Backbone interact. energy: -0.381 local terms energy: -109.622481 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -20.338 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -13.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -281.246559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.246559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.246559 (E_RNA) where: Base-Base interactions energy: -158.193 where: short stacking energy: -84.666 Base-Backbone interact. energy: -0.327 local terms energy: -122.726471 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -34.257 flat angles C4'-P-C4' energy: -20.106 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -23.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -160.916212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.916212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.916212 (E_RNA) where: Base-Base interactions energy: -68.629 where: short stacking energy: -57.213 Base-Backbone interact. energy: -0.201 local terms energy: -92.085645 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -16.292 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: 10, replica: 1 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -132.461630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.461630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.461630 (E_RNA) where: Base-Base interactions energy: -35.967 where: short stacking energy: -31.772 Base-Backbone interact. energy: 0.695 local terms energy: -97.190338 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -15.294 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: 1, replica: 10 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -471.104583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.104583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.104583 (E_RNA) where: Base-Base interactions energy: -323.920 where: short stacking energy: -139.567 Base-Backbone interact. energy: -0.135 local terms energy: -147.049989 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -37.041 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: 2, replica: 7 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -489.528618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.528618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.528618 (E_RNA) where: Base-Base interactions energy: -338.648 where: short stacking energy: -148.599 Base-Backbone interact. energy: -0.381 local terms energy: -150.498907 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -36.832 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -46.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -445.068753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.068753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.068753 (E_RNA) where: Base-Base interactions energy: -304.409 where: short stacking energy: -123.024 Base-Backbone interact. energy: -0.564 local terms energy: -140.095420 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -32.761 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -29.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -457.090770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.090770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.090770 (E_RNA) where: Base-Base interactions energy: -314.690 where: short stacking energy: -129.294 Base-Backbone interact. energy: 0.279 local terms energy: -142.679553 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -38.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -420.849408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.849408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.849408 (E_RNA) where: Base-Base interactions energy: -276.302 where: short stacking energy: -128.061 Base-Backbone interact. energy: -0.117 local terms energy: -144.429631 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -38.254 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: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -364.088534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.088534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.088534 (E_RNA) where: Base-Base interactions energy: -233.547 where: short stacking energy: -106.477 Base-Backbone interact. energy: 1.223 local terms energy: -131.764701 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -22.044 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -33.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -299.062465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.062465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.062465 (E_RNA) where: Base-Base interactions energy: -173.609 where: short stacking energy: -92.105 Base-Backbone interact. energy: -0.590 local terms energy: -124.863622 where: bonds (distance) C4'-P energy: -30.564 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -26.049 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: 8, replica: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -296.210606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.210606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.210606 (E_RNA) where: Base-Base interactions energy: -192.074 where: short stacking energy: -97.864 Base-Backbone interact. energy: -0.364 local terms energy: -103.772402 where: bonds (distance) C4'-P energy: -11.772 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -23.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -150.637474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.637474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.637474 (E_RNA) where: Base-Base interactions energy: -65.315 where: short stacking energy: -56.972 Base-Backbone interact. energy: -0.433 local terms energy: -84.890204 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -9.751 tors. eta vs tors. theta energy: -10.700 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: 326 Temperature: 1.350000 Total energy: -152.637434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.637434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.637434 (E_RNA) where: Base-Base interactions energy: -58.251 where: short stacking energy: -54.638 Base-Backbone interact. energy: 1.034 local terms energy: -95.420542 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -9.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -465.731333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.731333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.731333 (E_RNA) where: Base-Base interactions energy: -319.022 where: short stacking energy: -145.425 Base-Backbone interact. energy: -0.083 local terms energy: -146.626502 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -45.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -485.567380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.567380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.567380 (E_RNA) where: Base-Base interactions energy: -324.256 where: short stacking energy: -144.712 Base-Backbone interact. energy: -0.855 local terms energy: -160.456170 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -33.117 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -48.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -442.093826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.093826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.093826 (E_RNA) where: Base-Base interactions energy: -297.094 where: short stacking energy: -126.490 Base-Backbone interact. energy: -1.343 local terms energy: -143.656880 where: bonds (distance) C4'-P energy: -31.833 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -37.939 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: 3 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -438.990397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.990397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.990397 (E_RNA) where: Base-Base interactions energy: -294.255 where: short stacking energy: -133.330 Base-Backbone interact. energy: -0.176 local terms energy: -144.559389 where: bonds (distance) C4'-P energy: -30.124 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -40.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -413.078041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.078041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.078041 (E_RNA) where: Base-Base interactions energy: -269.821 where: short stacking energy: -126.118 Base-Backbone interact. energy: -0.603 local terms energy: -142.653595 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -37.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -343.865974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.865974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.865974 (E_RNA) where: Base-Base interactions energy: -216.275 where: short stacking energy: -102.049 Base-Backbone interact. energy: 1.281 local terms energy: -128.871697 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -23.293 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -24.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -333.312459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.312459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.312459 (E_RNA) where: Base-Base interactions energy: -206.084 where: short stacking energy: -100.508 Base-Backbone interact. energy: -0.760 local terms energy: -126.468143 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -32.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -314.352588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.352588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.352588 (E_RNA) where: Base-Base interactions energy: -203.278 where: short stacking energy: -91.065 Base-Backbone interact. energy: 1.239 local terms energy: -112.313643 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -26.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -135.074661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.074661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.074661 (E_RNA) where: Base-Base interactions energy: -48.435 where: short stacking energy: -35.637 Base-Backbone interact. energy: -1.021 local terms energy: -85.619171 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -19.225 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -1.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -140.831337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.831337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.831337 (E_RNA) where: Base-Base interactions energy: -47.303 where: short stacking energy: -23.834 Base-Backbone interact. energy: 0.632 local terms energy: -94.160465 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -0.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -486.139712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.139712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.139712 (E_RNA) where: Base-Base interactions energy: -323.264 where: short stacking energy: -144.592 Base-Backbone interact. energy: -0.632 local terms energy: -162.243966 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -45.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -484.819645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.819645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.819645 (E_RNA) where: Base-Base interactions energy: -331.243 where: short stacking energy: -137.359 Base-Backbone interact. energy: -0.100 local terms energy: -153.477478 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -41.441 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: 3 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -441.671569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.671569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.671569 (E_RNA) where: Base-Base interactions energy: -293.546 where: short stacking energy: -130.996 Base-Backbone interact. energy: -0.153 local terms energy: -147.972323 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -36.743 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: 4, replica: 4 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -449.510031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.510031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.510031 (E_RNA) where: Base-Base interactions energy: -310.052 where: short stacking energy: -120.548 Base-Backbone interact. energy: -1.241 local terms energy: -138.217468 where: bonds (distance) C4'-P energy: -32.451 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -32.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -372.839199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.839199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.839199 (E_RNA) where: Base-Base interactions energy: -247.554 where: short stacking energy: -124.802 Base-Backbone interact. energy: -1.353 local terms energy: -123.932575 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -31.725 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: 2 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -376.040098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.040098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.040098 (E_RNA) where: Base-Base interactions energy: -237.422 where: short stacking energy: -112.300 Base-Backbone interact. energy: -0.286 local terms energy: -138.331879 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -33.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -315.422181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.422181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.422181 (E_RNA) where: Base-Base interactions energy: -193.663 where: short stacking energy: -81.728 Base-Backbone interact. energy: -1.039 local terms energy: -120.720789 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -14.998 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: 9 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -275.112832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.112832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.112832 (E_RNA) where: Base-Base interactions energy: -162.004 where: short stacking energy: -74.956 Base-Backbone interact. energy: -0.313 local terms energy: -112.796128 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: -22.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -141.033134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.033134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.033134 (E_RNA) where: Base-Base interactions energy: -48.198 where: short stacking energy: -43.208 Base-Backbone interact. energy: 2.382 local terms energy: -95.217030 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -11.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -142.925505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.925505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.925505 (E_RNA) where: Base-Base interactions energy: -61.493 where: short stacking energy: -46.660 Base-Backbone interact. energy: -0.053 local terms energy: -81.379265 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -20.375 flat angles P-C4'-P energy: -6.940 tors. eta vs tors. theta energy: -0.350 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: 1, replica: 7 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -491.447683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.447683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.447683 (E_RNA) where: Base-Base interactions energy: -335.852 where: short stacking energy: -156.639 Base-Backbone interact. energy: 0.859 local terms energy: -156.455192 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -45.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -472.191120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.191120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.191120 (E_RNA) where: Base-Base interactions energy: -327.270 where: short stacking energy: -133.650 Base-Backbone interact. energy: -0.869 local terms energy: -144.051798 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -37.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -451.053259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.053259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.053259 (E_RNA) where: Base-Base interactions energy: -309.593 where: short stacking energy: -132.274 Base-Backbone interact. energy: -0.646 local terms energy: -140.814012 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -39.643 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: 4 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -417.822608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.822608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.822608 (E_RNA) where: Base-Base interactions energy: -283.191 where: short stacking energy: -124.799 Base-Backbone interact. energy: -0.212 local terms energy: -134.420305 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -30.046 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: 5 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -354.415388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.415388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.415388 (E_RNA) where: Base-Base interactions energy: -218.296 where: short stacking energy: -106.173 Base-Backbone interact. energy: -0.106 local terms energy: -136.013413 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -33.227 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -38.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -358.547642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.547642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.547642 (E_RNA) where: Base-Base interactions energy: -230.850 where: short stacking energy: -116.856 Base-Backbone interact. energy: 0.044 local terms energy: -127.742053 where: bonds (distance) C4'-P energy: -32.649 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -10.432 tors. eta vs tors. theta energy: -31.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -320.050785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.050785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.050785 (E_RNA) where: Base-Base interactions energy: -191.971 where: short stacking energy: -82.615 Base-Backbone interact. energy: -0.284 local terms energy: -127.795656 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -32.954 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -21.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -152.903999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.903999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.903999 (E_RNA) where: Base-Base interactions energy: -61.368 where: short stacking energy: -47.034 Base-Backbone interact. energy: -1.032 local terms energy: -90.504063 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -0.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -176.993204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.993204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.993204 (E_RNA) where: Base-Base interactions energy: -92.262 where: short stacking energy: -45.988 Base-Backbone interact. energy: -0.350 local terms energy: -84.381842 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -16.662 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -2.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -141.525096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.525096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.525096 (E_RNA) where: Base-Base interactions energy: -76.323 where: short stacking energy: -56.174 Base-Backbone interact. energy: -0.838 local terms energy: -64.364708 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -17.910 flat angles P-C4'-P energy: -0.456 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: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -492.937599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.937599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.937599 (E_RNA) where: Base-Base interactions energy: -342.435 where: short stacking energy: -147.299 Base-Backbone interact. energy: 0.435 local terms energy: -150.937764 where: bonds (distance) C4'-P energy: -32.545 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -43.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -474.114505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.114505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.114505 (E_RNA) where: Base-Base interactions energy: -313.891 where: short stacking energy: -142.314 Base-Backbone interact. energy: -0.909 local terms energy: -159.314902 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -33.580 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -45.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -430.231205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.231205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.231205 (E_RNA) where: Base-Base interactions energy: -299.921 where: short stacking energy: -128.262 Base-Backbone interact. energy: -1.831 local terms energy: -128.479816 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -38.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -446.119532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.119532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.119532 (E_RNA) where: Base-Base interactions energy: -310.571 where: short stacking energy: -139.541 Base-Backbone interact. energy: -0.233 local terms energy: -135.314927 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -39.157 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: 5, replica: 5 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -343.239002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.239002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.239002 (E_RNA) where: Base-Base interactions energy: -213.099 where: short stacking energy: -95.871 Base-Backbone interact. energy: 0.293 local terms energy: -130.433374 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -34.614 flat angles C4'-P-C4' energy: -23.739 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -22.623 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: 6, replica: 2 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -371.580025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.580025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.580025 (E_RNA) where: Base-Base interactions energy: -232.344 where: short stacking energy: -99.581 Base-Backbone interact. energy: -0.356 local terms energy: -138.880143 where: bonds (distance) C4'-P energy: -31.726 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -28.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -323.116817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.116817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.116817 (E_RNA) where: Base-Base interactions energy: -209.353 where: short stacking energy: -111.085 Base-Backbone interact. energy: -1.114 local terms energy: -112.649455 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -25.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -174.051421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.051421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.051421 (E_RNA) where: Base-Base interactions energy: -77.176 where: short stacking energy: -56.031 Base-Backbone interact. energy: 1.500 local terms energy: -98.374926 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -8.765 tors. eta vs tors. theta energy: -12.708 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: 9, replica: 1 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -145.102127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.102127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.102127 (E_RNA) where: Base-Base interactions energy: -46.818 where: short stacking energy: -38.604 Base-Backbone interact. energy: 0.611 local terms energy: -98.895771 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -14.829 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: 10, replica: 9 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -174.627971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.627971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.627971 (E_RNA) where: Base-Base interactions energy: -81.144 where: short stacking energy: -36.146 Base-Backbone interact. energy: 0.208 local terms energy: -93.692126 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -1.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -487.156217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.156217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.156217 (E_RNA) where: Base-Base interactions energy: -324.049 where: short stacking energy: -150.427 Base-Backbone interact. energy: -0.150 local terms energy: -162.956903 where: bonds (distance) C4'-P energy: -31.379 bonds (distance) P-C4' energy: -32.007 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -453.741886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.741886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.741886 (E_RNA) where: Base-Base interactions energy: -303.327 where: short stacking energy: -141.156 Base-Backbone interact. energy: -0.537 local terms energy: -149.877467 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -36.419 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -34.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -452.603659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.603659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.603659 (E_RNA) where: Base-Base interactions energy: -313.637 where: short stacking energy: -133.601 Base-Backbone interact. energy: -0.800 local terms energy: -138.166183 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -34.578 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: 3 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -450.880511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.880511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.880511 (E_RNA) where: Base-Base interactions energy: -309.150 where: short stacking energy: -130.187 Base-Backbone interact. energy: -1.203 local terms energy: -140.527441 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -47.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -362.462656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.462656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.462656 (E_RNA) where: Base-Base interactions energy: -238.212 where: short stacking energy: -108.188 Base-Backbone interact. energy: -0.799 local terms energy: -123.451662 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -15.594 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -29.531 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: 6, replica: 8 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -341.644887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.644887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.644887 (E_RNA) where: Base-Base interactions energy: -228.913 where: short stacking energy: -88.593 Base-Backbone interact. energy: 1.256 local terms energy: -113.988511 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -23.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -314.193701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.193701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.193701 (E_RNA) where: Base-Base interactions energy: -206.216 where: short stacking energy: -101.396 Base-Backbone interact. energy: -0.209 local terms energy: -107.768423 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -23.567 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -21.894 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: 6 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -179.042218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.042218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.042218 (E_RNA) where: Base-Base interactions energy: -76.197 where: short stacking energy: -57.142 Base-Backbone interact. energy: -0.952 local terms energy: -101.893205 where: bonds (distance) C4'-P energy: -28.319 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -10.183 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: 9, replica: 1 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -148.433336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.433336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.433336 (E_RNA) where: Base-Base interactions energy: -48.609 where: short stacking energy: -43.997 Base-Backbone interact. energy: -0.414 local terms energy: -99.409764 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -7.558 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: 9 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -138.444284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.444284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.444284 (E_RNA) where: Base-Base interactions energy: -59.157 where: short stacking energy: -43.786 Base-Backbone interact. energy: -0.456 local terms energy: -78.830995 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -13.044 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: 1, replica: 7 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -493.653214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.653214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.653214 (E_RNA) where: Base-Base interactions energy: -330.855 where: short stacking energy: -157.111 Base-Backbone interact. energy: -0.121 local terms energy: -162.676639 where: bonds (distance) C4'-P energy: -31.357 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -35.964 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -47.155 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: 4 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -461.770496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.770496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.770496 (E_RNA) where: Base-Base interactions energy: -300.318 where: short stacking energy: -134.845 Base-Backbone interact. energy: -0.874 local terms energy: -160.579127 where: bonds (distance) C4'-P energy: -33.502 bonds (distance) P-C4' energy: -33.948 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -37.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -456.463425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.463425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.463425 (E_RNA) where: Base-Base interactions energy: -312.499 where: short stacking energy: -146.360 Base-Backbone interact. energy: 0.659 local terms energy: -144.624366 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -44.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -435.974361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.974361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.974361 (E_RNA) where: Base-Base interactions energy: -288.844 where: short stacking energy: -136.018 Base-Backbone interact. energy: -0.968 local terms energy: -146.161894 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -39.820 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: 5, replica: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -364.071911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.071911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.071911 (E_RNA) where: Base-Base interactions energy: -232.244 where: short stacking energy: -94.844 Base-Backbone interact. energy: -0.670 local terms energy: -131.157605 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -21.277 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: 6, replica: 8 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -330.340594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.340594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.340594 (E_RNA) where: Base-Base interactions energy: -207.373 where: short stacking energy: -75.417 Base-Backbone interact. energy: -0.701 local terms energy: -122.266979 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -23.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -313.798566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.798566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.798566 (E_RNA) where: Base-Base interactions energy: -182.833 where: short stacking energy: -88.857 Base-Backbone interact. energy: -0.118 local terms energy: -130.846949 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -24.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -159.069119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.069119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.069119 (E_RNA) where: Base-Base interactions energy: -71.754 where: short stacking energy: -35.711 Base-Backbone interact. energy: -1.156 local terms energy: -86.159263 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: 5.122 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: 9, replica: 9 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -176.002620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.002620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.002620 (E_RNA) where: Base-Base interactions energy: -84.538 where: short stacking energy: -45.235 Base-Backbone interact. energy: -0.342 local terms energy: -91.123091 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -16.238 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -7.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -137.972599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.972599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.972599 (E_RNA) where: Base-Base interactions energy: -52.713 where: short stacking energy: -52.580 Base-Backbone interact. energy: -0.213 local terms energy: -85.046344 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -18.699 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -0.051 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: 1, replica: 7 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -499.786836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.786836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.786836 (E_RNA) where: Base-Base interactions energy: -340.056 where: short stacking energy: -158.263 Base-Backbone interact. energy: -0.130 local terms energy: -159.601189 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -46.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -471.523889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.523889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.523889 (E_RNA) where: Base-Base interactions energy: -320.922 where: short stacking energy: -138.407 Base-Backbone interact. energy: -0.010 local terms energy: -150.592382 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -40.683 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: 3, replica: 4 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -441.587011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.587011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.587011 (E_RNA) where: Base-Base interactions energy: -301.797 where: short stacking energy: -139.005 Base-Backbone interact. energy: -0.619 local terms energy: -139.171892 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -39.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -421.208954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.208954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.208954 (E_RNA) where: Base-Base interactions energy: -274.983 where: short stacking energy: -118.378 Base-Backbone interact. energy: -0.154 local terms energy: -146.072131 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -33.943 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: 5, replica: 5 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -386.138283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.138283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.138283 (E_RNA) where: Base-Base interactions energy: -247.393 where: short stacking energy: -104.826 Base-Backbone interact. energy: 0.198 local terms energy: -138.943845 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -31.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -340.281853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.281853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.281853 (E_RNA) where: Base-Base interactions energy: -220.684 where: short stacking energy: -96.625 Base-Backbone interact. energy: -0.404 local terms energy: -119.193443 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -22.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -319.237304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.237304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.237304 (E_RNA) where: Base-Base interactions energy: -213.224 where: short stacking energy: -104.794 Base-Backbone interact. energy: 2.467 local terms energy: -108.480384 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -22.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -156.805069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.805069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.805069 (E_RNA) where: Base-Base interactions energy: -54.719 where: short stacking energy: -52.228 Base-Backbone interact. energy: 0.973 local terms energy: -103.059040 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -33.145 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -16.591 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: 9, replica: 6 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -142.625307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.625307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.625307 (E_RNA) where: Base-Base interactions energy: -58.304 where: short stacking energy: -44.330 Base-Backbone interact. energy: -0.501 local terms energy: -83.820426 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -16.275 flat angles P-C4'-P energy: -16.177 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: 10, replica: 1 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -145.290026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.290026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.290026 (E_RNA) where: Base-Base interactions energy: -54.861 where: short stacking energy: -54.054 Base-Backbone interact. energy: -0.234 local terms energy: -90.194631 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -16.350 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -10.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -478.529781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.529781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.529781 (E_RNA) where: Base-Base interactions energy: -328.870 where: short stacking energy: -140.951 Base-Backbone interact. energy: -0.017 local terms energy: -149.642735 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -42.730 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: 2, replica: 7 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -491.963543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.963543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.963543 (E_RNA) where: Base-Base interactions energy: -335.432 where: short stacking energy: -156.987 Base-Backbone interact. energy: -0.575 local terms energy: -155.956586 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -44.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -455.244718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.244718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.244718 (E_RNA) where: Base-Base interactions energy: -308.367 where: short stacking energy: -143.331 Base-Backbone interact. energy: -0.423 local terms energy: -146.454072 where: bonds (distance) C4'-P energy: -29.623 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -37.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -435.846662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.846662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.846662 (E_RNA) where: Base-Base interactions energy: -290.635 where: short stacking energy: -134.408 Base-Backbone interact. energy: 1.848 local terms energy: -147.059478 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -40.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -363.432822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.432822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.432822 (E_RNA) where: Base-Base interactions energy: -222.251 where: short stacking energy: -101.543 Base-Backbone interact. energy: -1.281 local terms energy: -139.901066 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -32.879 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -27.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -352.127933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.127933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.127933 (E_RNA) where: Base-Base interactions energy: -225.669 where: short stacking energy: -112.255 Base-Backbone interact. energy: -0.216 local terms energy: -126.242508 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -26.284 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: 7, replica: 2 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -310.583048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.583048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.583048 (E_RNA) where: Base-Base interactions energy: -185.728 where: short stacking energy: -90.250 Base-Backbone interact. energy: -0.320 local terms energy: -124.535014 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -24.961 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: 9 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -160.054358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.054358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.054358 (E_RNA) where: Base-Base interactions energy: -62.922 where: short stacking energy: -54.975 Base-Backbone interact. energy: -0.693 local terms energy: -96.439348 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -7.596 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: 1 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -150.879014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.879014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.879014 (E_RNA) where: Base-Base interactions energy: -49.520 where: short stacking energy: -49.134 Base-Backbone interact. energy: -0.226 local terms energy: -101.132999 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -5.761 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: 6 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -129.669133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.669133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.669133 (E_RNA) where: Base-Base interactions energy: -46.266 where: short stacking energy: -34.911 Base-Backbone interact. energy: -0.484 local terms energy: -82.919930 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -9.623 tors. eta vs tors. theta energy: -0.654 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: 1, replica: 3 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -488.429553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.429553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.429553 (E_RNA) where: Base-Base interactions energy: -328.028 where: short stacking energy: -136.098 Base-Backbone interact. energy: 0.018 local terms energy: -160.419649 where: bonds (distance) C4'-P energy: -33.190 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -40.140 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: 2, replica: 4 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -464.904124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.904124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.904124 (E_RNA) where: Base-Base interactions energy: -308.220 where: short stacking energy: -145.510 Base-Backbone interact. energy: -0.796 local terms energy: -155.888177 where: bonds (distance) C4'-P energy: -30.882 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -36.620 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -42.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -477.554822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.554822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.554822 (E_RNA) where: Base-Base interactions energy: -317.220 where: short stacking energy: -143.651 Base-Backbone interact. energy: -0.278 local terms energy: -160.056524 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -33.893 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -433.967409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.967409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.967409 (E_RNA) where: Base-Base interactions energy: -292.867 where: short stacking energy: -134.617 Base-Backbone interact. energy: 0.625 local terms energy: -141.726261 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -36.901 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: 335 Temperature: 1.100000 Total energy: -371.555758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.555758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.555758 (E_RNA) where: Base-Base interactions energy: -225.166 where: short stacking energy: -118.021 Base-Backbone interact. energy: -0.159 local terms energy: -146.231335 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -35.725 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: 8 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -335.940669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.940669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.940669 (E_RNA) where: Base-Base interactions energy: -219.422 where: short stacking energy: -94.476 Base-Backbone interact. energy: -0.380 local terms energy: -116.138521 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -20.515 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: 2 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -321.188646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.188646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.188646 (E_RNA) where: Base-Base interactions energy: -199.050 where: short stacking energy: -85.553 Base-Backbone interact. energy: -0.153 local terms energy: -121.985932 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -32.106 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -21.831 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: 8, replica: 1 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -164.572396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.572396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.572396 (E_RNA) where: Base-Base interactions energy: -66.008 where: short stacking energy: -46.146 Base-Backbone interact. energy: 0.346 local terms energy: -98.910589 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -18.198 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: 9 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -141.066315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.066315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.066315 (E_RNA) where: Base-Base interactions energy: -44.015 where: short stacking energy: -41.214 Base-Backbone interact. energy: 0.028 local terms energy: -97.079162 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -17.468 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: 10, replica: 6 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -141.061447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.061447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.061447 (E_RNA) where: Base-Base interactions energy: -61.050 where: short stacking energy: -39.910 Base-Backbone interact. energy: -0.608 local terms energy: -79.404078 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -6.677 tors. eta vs tors. theta energy: -4.913 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: 336 Temperature: 0.900000 Total energy: -485.366339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.366339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.366339 (E_RNA) where: Base-Base interactions energy: -337.187 where: short stacking energy: -146.534 Base-Backbone interact. energy: -0.403 local terms energy: -147.776295 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -42.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -459.741584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.741584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.741584 (E_RNA) where: Base-Base interactions energy: -311.465 where: short stacking energy: -134.817 Base-Backbone interact. energy: -0.100 local terms energy: -148.176466 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -36.102 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: 3, replica: 7 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -474.741673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.741673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.741673 (E_RNA) where: Base-Base interactions energy: -322.022 where: short stacking energy: -138.534 Base-Backbone interact. energy: -0.407 local terms energy: -152.312303 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -43.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -428.250585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.250585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.250585 (E_RNA) where: Base-Base interactions energy: -283.507 where: short stacking energy: -126.594 Base-Backbone interact. energy: 0.838 local terms energy: -145.581937 where: bonds (distance) C4'-P energy: -29.404 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -35.423 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: 5 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -362.144309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.144309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.144309 (E_RNA) where: Base-Base interactions energy: -229.160 where: short stacking energy: -117.075 Base-Backbone interact. energy: 0.243 local terms energy: -133.226978 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -30.852 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: 8 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -314.323702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.323702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.323702 (E_RNA) where: Base-Base interactions energy: -191.087 where: short stacking energy: -94.102 Base-Backbone interact. energy: -1.119 local terms energy: -122.118334 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -21.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -329.628675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.628675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.628675 (E_RNA) where: Base-Base interactions energy: -206.943 where: short stacking energy: -95.842 Base-Backbone interact. energy: -0.161 local terms energy: -122.524532 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -29.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -151.724129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.724129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.724129 (E_RNA) where: Base-Base interactions energy: -59.986 where: short stacking energy: -44.674 Base-Backbone interact. energy: 0.132 local terms energy: -91.869967 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -18.762 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -3.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -151.975736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.975736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.975736 (E_RNA) where: Base-Base interactions energy: -58.808 where: short stacking energy: -48.386 Base-Backbone interact. energy: -0.326 local terms energy: -92.842103 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -5.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -142.014168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.014168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.014168 (E_RNA) where: Base-Base interactions energy: -57.999 where: short stacking energy: -43.385 Base-Backbone interact. energy: -1.050 local terms energy: -82.965636 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -10.273 tors. eta vs tors. theta energy: -3.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -475.141198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.141198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.141198 (E_RNA) where: Base-Base interactions energy: -323.900 where: short stacking energy: -141.510 Base-Backbone interact. energy: -0.004 local terms energy: -151.237590 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -34.806 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -37.961 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: 2, replica: 7 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -475.993584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.993584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.993584 (E_RNA) where: Base-Base interactions energy: -321.216 where: short stacking energy: -139.629 Base-Backbone interact. energy: 0.519 local terms energy: -155.296384 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -35.093 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -37.686 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: 4 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -411.065276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.065276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.065276 (E_RNA) where: Base-Base interactions energy: -263.259 where: short stacking energy: -123.221 Base-Backbone interact. energy: -0.339 local terms energy: -147.467661 where: bonds (distance) C4'-P energy: -32.120 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -31.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -431.786203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.786203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.786203 (E_RNA) where: Base-Base interactions energy: -289.293 where: short stacking energy: -125.878 Base-Backbone interact. energy: -0.593 local terms energy: -141.899934 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -36.242 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: 337 Temperature: 1.100000 Total energy: -355.033097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.033097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.033097 (E_RNA) where: Base-Base interactions energy: -227.528 where: short stacking energy: -115.073 Base-Backbone interact. energy: -1.579 local terms energy: -125.925661 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -33.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -352.343265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.343265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.343265 (E_RNA) where: Base-Base interactions energy: -231.340 where: short stacking energy: -111.841 Base-Backbone interact. energy: -0.051 local terms energy: -120.952653 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -29.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -294.727045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.727045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.727045 (E_RNA) where: Base-Base interactions energy: -189.669 where: short stacking energy: -92.978 Base-Backbone interact. energy: 0.831 local terms energy: -105.889703 where: bonds (distance) C4'-P energy: -13.331 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -23.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -152.304881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.304881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.304881 (E_RNA) where: Base-Base interactions energy: -53.734 where: short stacking energy: -51.971 Base-Backbone interact. energy: -1.790 local terms energy: -96.780334 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -19.238 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: 9 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -149.131843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.131843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.131843 (E_RNA) where: Base-Base interactions energy: -63.587 where: short stacking energy: -46.086 Base-Backbone interact. energy: 0.317 local terms energy: -85.861964 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -4.675 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: 10, replica: 6 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -138.152676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.152676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.152676 (E_RNA) where: Base-Base interactions energy: -48.920 where: short stacking energy: -41.279 Base-Backbone interact. energy: 0.650 local terms energy: -89.883176 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: 5.512 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: 3 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -479.100309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.100309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.100309 (E_RNA) where: Base-Base interactions energy: -328.402 where: short stacking energy: -141.789 Base-Backbone interact. energy: -0.055 local terms energy: -150.643301 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -37.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -486.518003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.518003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.518003 (E_RNA) where: Base-Base interactions energy: -329.846 where: short stacking energy: -151.195 Base-Backbone interact. energy: -0.154 local terms energy: -156.517757 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -44.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -458.399126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.399126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.399126 (E_RNA) where: Base-Base interactions energy: -310.114 where: short stacking energy: -134.695 Base-Backbone interact. energy: -0.411 local terms energy: -147.874554 where: bonds (distance) C4'-P energy: -33.732 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -33.572 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: 4 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -420.136495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.136495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.136495 (E_RNA) where: Base-Base interactions energy: -285.239 where: short stacking energy: -138.503 Base-Backbone interact. energy: -0.141 local terms energy: -134.756151 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -36.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -360.167803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.167803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.167803 (E_RNA) where: Base-Base interactions energy: -226.992 where: short stacking energy: -109.971 Base-Backbone interact. energy: 1.221 local terms energy: -134.396478 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -32.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -348.157016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.157016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.157016 (E_RNA) where: Base-Base interactions energy: -227.068 where: short stacking energy: -106.525 Base-Backbone interact. energy: -0.456 local terms energy: -120.632730 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -28.306 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: 8 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -289.726642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.726642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.726642 (E_RNA) where: Base-Base interactions energy: -163.081 where: short stacking energy: -86.448 Base-Backbone interact. energy: -0.605 local terms energy: -126.039963 where: bonds (distance) C4'-P energy: -31.411 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -20.347 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -26.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -154.498383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.498383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.498383 (E_RNA) where: Base-Base interactions energy: -69.132 where: short stacking energy: -55.653 Base-Backbone interact. energy: -0.557 local terms energy: -84.809653 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -12.927 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -9.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -155.823042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.823042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.823042 (E_RNA) where: Base-Base interactions energy: -70.059 where: short stacking energy: -51.668 Base-Backbone interact. energy: -0.184 local terms energy: -85.579479 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -13.660 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: 10, replica: 9 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -126.461382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.461382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.461382 (E_RNA) where: Base-Base interactions energy: -40.219 where: short stacking energy: -30.490 Base-Backbone interact. energy: -0.686 local terms energy: -85.556426 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -22.522 flat angles P-C4'-P energy: -4.942 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: 1, replica: 3 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -470.184538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.184538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.184538 (E_RNA) where: Base-Base interactions energy: -332.096 where: short stacking energy: -143.000 Base-Backbone interact. energy: -0.823 local terms energy: -137.265109 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -32.899 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -40.795 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: 7 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -491.735122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.735122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.735122 (E_RNA) where: Base-Base interactions energy: -333.471 where: short stacking energy: -144.385 Base-Backbone interact. energy: -0.892 local terms energy: -157.371380 where: bonds (distance) C4'-P energy: -29.673 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -48.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -457.720690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.720690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.720690 (E_RNA) where: Base-Base interactions energy: -314.912 where: short stacking energy: -140.796 Base-Backbone interact. energy: -0.005 local terms energy: -142.803318 where: bonds (distance) C4'-P energy: -31.398 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -39.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -417.765273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.765273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.765273 (E_RNA) where: Base-Base interactions energy: -280.094 where: short stacking energy: -115.853 Base-Backbone interact. energy: 0.768 local terms energy: -138.438576 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -34.359 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: 2 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -364.551821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.551821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.551821 (E_RNA) where: Base-Base interactions energy: -237.236 where: short stacking energy: -106.726 Base-Backbone interact. energy: -1.173 local terms energy: -126.143260 where: bonds (distance) C4'-P energy: -28.977 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -25.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -385.083431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.083431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.083431 (E_RNA) where: Base-Base interactions energy: -248.478 where: short stacking energy: -132.777 Base-Backbone interact. energy: -0.017 local terms energy: -136.588034 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -36.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -272.671081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.671081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.671081 (E_RNA) where: Base-Base interactions energy: -141.181 where: short stacking energy: -69.943 Base-Backbone interact. energy: -0.255 local terms energy: -131.235336 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -32.836 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -19.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -153.526198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.526198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.526198 (E_RNA) where: Base-Base interactions energy: -72.192 where: short stacking energy: -46.986 Base-Backbone interact. energy: 1.459 local terms energy: -82.792780 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: 4.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -160.183886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.183886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.183886 (E_RNA) where: Base-Base interactions energy: -55.949 where: short stacking energy: -39.718 Base-Backbone interact. energy: 0.218 local terms energy: -104.453236 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -21.215 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -3.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -145.859097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.859097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.859097 (E_RNA) where: Base-Base interactions energy: -56.816 where: short stacking energy: -47.707 Base-Backbone interact. energy: 0.281 local terms energy: -89.324073 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: 1.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -466.137243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.137243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.137243 (E_RNA) where: Base-Base interactions energy: -314.906 where: short stacking energy: -137.426 Base-Backbone interact. energy: -0.157 local terms energy: -151.074236 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -39.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -483.108274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.108274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.108274 (E_RNA) where: Base-Base interactions energy: -323.643 where: short stacking energy: -140.136 Base-Backbone interact. energy: -0.970 local terms energy: -158.494665 where: bonds (distance) C4'-P energy: -31.526 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -45.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -456.243214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.243214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.243214 (E_RNA) where: Base-Base interactions energy: -302.974 where: short stacking energy: -126.204 Base-Backbone interact. energy: 0.443 local terms energy: -153.712506 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -41.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -443.715063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.715063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.715063 (E_RNA) where: Base-Base interactions energy: -300.585 where: short stacking energy: -124.743 Base-Backbone interact. energy: -0.794 local terms energy: -142.335661 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -35.347 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -34.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -350.232111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.232111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.232111 (E_RNA) where: Base-Base interactions energy: -210.105 where: short stacking energy: -103.373 Base-Backbone interact. energy: -0.096 local terms energy: -140.030341 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -33.913 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: 6, replica: 2 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -364.173817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.173817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.173817 (E_RNA) where: Base-Base interactions energy: -239.817 where: short stacking energy: -110.364 Base-Backbone interact. energy: -2.104 local terms energy: -122.252430 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -29.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -279.105441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.105441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.105441 (E_RNA) where: Base-Base interactions energy: -166.274 where: short stacking energy: -76.024 Base-Backbone interact. energy: 0.880 local terms energy: -113.711654 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -12.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -149.963380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.963380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.963380 (E_RNA) where: Base-Base interactions energy: -60.318 where: short stacking energy: -45.569 Base-Backbone interact. energy: -1.125 local terms energy: -88.520555 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: 4.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -146.984993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.984993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.984993 (E_RNA) where: Base-Base interactions energy: -57.369 where: short stacking energy: -55.505 Base-Backbone interact. energy: 0.261 local terms energy: -89.876417 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -17.208 flat angles P-C4'-P energy: -16.831 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: 10, replica: 1 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -126.682575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.682575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.682575 (E_RNA) where: Base-Base interactions energy: -47.198 where: short stacking energy: -43.067 Base-Backbone interact. energy: 0.249 local terms energy: -79.734414 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -9.080 tors. eta vs tors. theta energy: -0.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -471.054323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.054323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.054323 (E_RNA) where: Base-Base interactions energy: -313.392 where: short stacking energy: -135.735 Base-Backbone interact. energy: -0.147 local terms energy: -157.514968 where: bonds (distance) C4'-P energy: -31.411 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -40.943 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: 7 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -477.950709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.950709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.950709 (E_RNA) where: Base-Base interactions energy: -320.923 where: short stacking energy: -146.510 Base-Backbone interact. energy: -0.209 local terms energy: -156.819126 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -43.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -448.586623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.586623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.586623 (E_RNA) where: Base-Base interactions energy: -305.568 where: short stacking energy: -124.096 Base-Backbone interact. energy: -0.310 local terms energy: -142.708652 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -36.379 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: 4 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -444.861808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.861808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.861808 (E_RNA) where: Base-Base interactions energy: -300.156 where: short stacking energy: -135.544 Base-Backbone interact. energy: -0.603 local terms energy: -144.103182 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -40.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -356.825081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.825081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.825081 (E_RNA) where: Base-Base interactions energy: -233.506 where: short stacking energy: -104.425 Base-Backbone interact. energy: -0.870 local terms energy: -122.449349 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -24.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -350.411950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.411950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.411950 (E_RNA) where: Base-Base interactions energy: -223.900 where: short stacking energy: -108.988 Base-Backbone interact. energy: -0.291 local terms energy: -126.221138 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -29.586 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: 7, replica: 8 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -304.120206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.120206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.120206 (E_RNA) where: Base-Base interactions energy: -194.069 where: short stacking energy: -81.685 Base-Backbone interact. energy: -0.169 local terms energy: -109.881878 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -13.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -153.841466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.841466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.841466 (E_RNA) where: Base-Base interactions energy: -67.085 where: short stacking energy: -57.235 Base-Backbone interact. energy: -0.347 local terms energy: -86.409967 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -16.733 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -6.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -138.955987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.955987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.955987 (E_RNA) where: Base-Base interactions energy: -59.728 where: short stacking energy: -41.058 Base-Backbone interact. energy: -0.310 local terms energy: -78.918638 where: bonds (distance) C4'-P energy: -30.990 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -7.488 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: 10, replica: 1 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -125.669399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.669399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.669399 (E_RNA) where: Base-Base interactions energy: -43.829 where: short stacking energy: -38.627 Base-Backbone interact. energy: -0.849 local terms energy: -80.991012 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -7.116 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -7.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -508.229894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.229894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.229894 (E_RNA) where: Base-Base interactions energy: -347.771 where: short stacking energy: -148.151 Base-Backbone interact. energy: 0.202 local terms energy: -160.661093 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -46.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -467.316401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.316401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.316401 (E_RNA) where: Base-Base interactions energy: -319.132 where: short stacking energy: -144.749 Base-Backbone interact. energy: 0.087 local terms energy: -148.272200 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -43.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -439.406209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.406209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.406209 (E_RNA) where: Base-Base interactions energy: -290.904 where: short stacking energy: -123.074 Base-Backbone interact. energy: -1.431 local terms energy: -147.071370 where: bonds (distance) C4'-P energy: -28.406 bonds (distance) P-C4' energy: -32.968 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -34.105 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: 4, replica: 10 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -443.685774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.685774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.685774 (E_RNA) where: Base-Base interactions energy: -293.809 where: short stacking energy: -132.457 Base-Backbone interact. energy: -0.924 local terms energy: -148.952767 where: bonds (distance) C4'-P energy: -31.651 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -33.786 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: 5, replica: 2 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -355.561790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.561790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.561790 (E_RNA) where: Base-Base interactions energy: -225.051 where: short stacking energy: -120.043 Base-Backbone interact. energy: -0.370 local terms energy: -130.141204 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -32.475 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: 6, replica: 5 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -342.811094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.811094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.811094 (E_RNA) where: Base-Base interactions energy: -220.596 where: short stacking energy: -112.892 Base-Backbone interact. energy: 0.127 local terms energy: -122.342198 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -29.824 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: 8 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -282.495891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.495891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.495891 (E_RNA) where: Base-Base interactions energy: -165.583 where: short stacking energy: -86.597 Base-Backbone interact. energy: -0.542 local terms energy: -116.370352 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -22.868 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: 9 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -173.899931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.899931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.899931 (E_RNA) where: Base-Base interactions energy: -69.748 where: short stacking energy: -69.748 Base-Backbone interact. energy: -0.124 local terms energy: -104.027251 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -10.718 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: 6 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -137.192917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.192917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.192917 (E_RNA) where: Base-Base interactions energy: -49.972 where: short stacking energy: -46.867 Base-Backbone interact. energy: -0.249 local terms energy: -86.971378 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -6.324 tors. eta vs tors. theta energy: -9.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -144.682491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.682491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.682491 (E_RNA) where: Base-Base interactions energy: -45.158 where: short stacking energy: -36.049 Base-Backbone interact. energy: -0.378 local terms energy: -99.146775 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -19.050 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: 343 Temperature: 0.900000 Total energy: -499.867584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.867584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.867584 (E_RNA) where: Base-Base interactions energy: -330.844 where: short stacking energy: -154.950 Base-Backbone interact. energy: -0.135 local terms energy: -168.888091 where: bonds (distance) C4'-P energy: -33.845 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -47.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -464.232832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.232832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.232832 (E_RNA) where: Base-Base interactions energy: -307.273 where: short stacking energy: -138.993 Base-Backbone interact. energy: 1.811 local terms energy: -158.770516 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -40.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -428.679019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.679019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.679019 (E_RNA) where: Base-Base interactions energy: -280.313 where: short stacking energy: -110.770 Base-Backbone interact. energy: -0.899 local terms energy: -147.466252 where: bonds (distance) C4'-P energy: -30.427 bonds (distance) P-C4' energy: -32.301 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -32.659 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: 4, replica: 10 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -452.425361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.425361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.425361 (E_RNA) where: Base-Base interactions energy: -310.260 where: short stacking energy: -131.750 Base-Backbone interact. energy: -0.073 local terms energy: -142.092982 where: bonds (distance) C4'-P energy: -31.544 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -40.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -357.179953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.179953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.179953 (E_RNA) where: Base-Base interactions energy: -218.953 where: short stacking energy: -116.247 Base-Backbone interact. energy: 0.414 local terms energy: -138.641288 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -31.108 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: 5 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -368.656864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.656864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.656864 (E_RNA) where: Base-Base interactions energy: -226.788 where: short stacking energy: -111.143 Base-Backbone interact. energy: -0.014 local terms energy: -141.854807 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -44.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -273.234528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.234528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.234528 (E_RNA) where: Base-Base interactions energy: -166.031 where: short stacking energy: -82.516 Base-Backbone interact. energy: 0.363 local terms energy: -107.566288 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -23.667 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: 8, replica: 6 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -168.075877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.075877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.075877 (E_RNA) where: Base-Base interactions energy: -62.479 where: short stacking energy: -44.953 Base-Backbone interact. energy: 1.987 local terms energy: -107.584294 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -5.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -144.862647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.862647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.862647 (E_RNA) where: Base-Base interactions energy: -61.267 where: short stacking energy: -47.009 Base-Backbone interact. energy: -0.636 local terms energy: -82.959883 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -13.257 flat angles P-C4'-P energy: -10.892 tors. eta vs tors. theta energy: -5.000 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: 10, replica: 1 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -134.013323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.013323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.013323 (E_RNA) where: Base-Base interactions energy: -57.540 where: short stacking energy: -40.424 Base-Backbone interact. energy: -0.419 local terms energy: -76.053785 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -7.462 tors. eta vs tors. theta energy: 1.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -487.915865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.915865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.915865 (E_RNA) where: Base-Base interactions energy: -327.652 where: short stacking energy: -151.409 Base-Backbone interact. energy: -0.575 local terms energy: -159.688636 where: bonds (distance) C4'-P energy: -30.203 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -45.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -454.661829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.661829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.661829 (E_RNA) where: Base-Base interactions energy: -299.976 where: short stacking energy: -127.499 Base-Backbone interact. energy: -0.036 local terms energy: -154.649819 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -33.250 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -39.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -448.986424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.986424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.986424 (E_RNA) where: Base-Base interactions energy: -300.358 where: short stacking energy: -120.650 Base-Backbone interact. energy: -0.305 local terms energy: -148.322816 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -35.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -434.981830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.981830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.981830 (E_RNA) where: Base-Base interactions energy: -297.204 where: short stacking energy: -132.302 Base-Backbone interact. energy: -0.724 local terms energy: -137.054104 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -34.925 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -30.691 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: 2 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -366.104014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.104014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.104014 (E_RNA) where: Base-Base interactions energy: -225.647 where: short stacking energy: -109.314 Base-Backbone interact. energy: 0.575 local terms energy: -141.031834 where: bonds (distance) C4'-P energy: -31.345 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -28.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -327.820044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.820044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.820044 (E_RNA) where: Base-Base interactions energy: -194.693 where: short stacking energy: -101.188 Base-Backbone interact. energy: -1.098 local terms energy: -132.029450 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -32.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -291.152117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.152117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.152117 (E_RNA) where: Base-Base interactions energy: -164.141 where: short stacking energy: -81.749 Base-Backbone interact. energy: 0.181 local terms energy: -127.192019 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -21.371 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: 8, replica: 6 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -193.623576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.623576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.623576 (E_RNA) where: Base-Base interactions energy: -105.180 where: short stacking energy: -61.794 Base-Backbone interact. energy: 0.179 local terms energy: -88.622134 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -3.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -149.826298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.826298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.826298 (E_RNA) where: Base-Base interactions energy: -68.896 where: short stacking energy: -51.711 Base-Backbone interact. energy: -0.476 local terms energy: -80.454218 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -18.410 flat angles P-C4'-P energy: -13.160 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: 10, replica: 9 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -145.134596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.134596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.134596 (E_RNA) where: Base-Base interactions energy: -54.220 where: short stacking energy: -39.588 Base-Backbone interact. energy: -0.295 local terms energy: -90.619243 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: 1.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -485.952995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.952995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.952995 (E_RNA) where: Base-Base interactions energy: -327.007 where: short stacking energy: -139.606 Base-Backbone interact. energy: -0.312 local terms energy: -158.633870 where: bonds (distance) C4'-P energy: -33.004 bonds (distance) P-C4' energy: -32.163 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -39.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -465.623317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.623317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.623317 (E_RNA) where: Base-Base interactions energy: -319.471 where: short stacking energy: -137.473 Base-Backbone interact. energy: 1.881 local terms energy: -148.033023 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -38.088 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: 10 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -474.617662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.617662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.617662 (E_RNA) where: Base-Base interactions energy: -325.509 where: short stacking energy: -139.080 Base-Backbone interact. energy: -0.534 local terms energy: -148.574633 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -38.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -444.494268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.494268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.494268 (E_RNA) where: Base-Base interactions energy: -296.364 where: short stacking energy: -132.286 Base-Backbone interact. energy: -1.088 local terms energy: -147.042474 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -36.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -358.766369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.766369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.766369 (E_RNA) where: Base-Base interactions energy: -212.869 where: short stacking energy: -112.238 Base-Backbone interact. energy: -0.231 local terms energy: -145.666374 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -32.236 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -34.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -352.002164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.002164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.002164 (E_RNA) where: Base-Base interactions energy: -221.731 where: short stacking energy: -113.295 Base-Backbone interact. energy: -0.727 local terms energy: -129.544048 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -26.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -305.922905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.922905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.922905 (E_RNA) where: Base-Base interactions energy: -188.137 where: short stacking energy: -90.548 Base-Backbone interact. energy: -0.459 local terms energy: -117.327614 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -17.868 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: 6 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -201.037273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.037273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.037273 (E_RNA) where: Base-Base interactions energy: -101.922 where: short stacking energy: -68.935 Base-Backbone interact. energy: -0.505 local terms energy: -98.610194 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -6.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -151.355258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.355258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.355258 (E_RNA) where: Base-Base interactions energy: -73.231 where: short stacking energy: -38.149 Base-Backbone interact. energy: -0.275 local terms energy: -77.849336 where: bonds (distance) C4'-P energy: -31.138 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -6.347 tors. eta vs tors. theta energy: 5.356 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: 9 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -130.651529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.651529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.651529 (E_RNA) where: Base-Base interactions energy: -60.055 where: short stacking energy: -40.252 Base-Backbone interact. energy: 2.746 local terms energy: -73.343323 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -12.675 flat angles P-C4'-P energy: -7.076 tors. eta vs tors. theta energy: -0.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -494.553022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.553022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.553022 (E_RNA) where: Base-Base interactions energy: -340.840 where: short stacking energy: -142.111 Base-Backbone interact. energy: -0.279 local terms energy: -153.433661 where: bonds (distance) C4'-P energy: -34.529 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -44.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -454.726748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.726748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.726748 (E_RNA) where: Base-Base interactions energy: -317.906 where: short stacking energy: -132.051 Base-Backbone interact. energy: -0.068 local terms energy: -136.752055 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -39.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -470.447890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.447890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.447890 (E_RNA) where: Base-Base interactions energy: -324.000 where: short stacking energy: -135.587 Base-Backbone interact. energy: -0.237 local terms energy: -146.210999 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -40.471 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: 4 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -432.716546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.716546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.716546 (E_RNA) where: Base-Base interactions energy: -281.370 where: short stacking energy: -126.467 Base-Backbone interact. energy: -0.322 local terms energy: -151.024436 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -37.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -351.439713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.439713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.439713 (E_RNA) where: Base-Base interactions energy: -221.355 where: short stacking energy: -103.249 Base-Backbone interact. energy: -0.251 local terms energy: -129.833727 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -32.688 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -26.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -337.901949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.901949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.901949 (E_RNA) where: Base-Base interactions energy: -221.055 where: short stacking energy: -91.891 Base-Backbone interact. energy: -0.805 local terms energy: -116.041977 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -24.308 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: 8 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -296.451741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.451741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.451741 (E_RNA) where: Base-Base interactions energy: -190.191 where: short stacking energy: -90.357 Base-Backbone interact. energy: -0.169 local terms energy: -106.090906 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -16.861 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -20.618 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: 6 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -179.338396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.338396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.338396 (E_RNA) where: Base-Base interactions energy: -98.114 where: short stacking energy: -42.659 Base-Backbone interact. energy: -0.331 local terms energy: -80.893282 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: 6.557 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: 9 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -155.058542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.058542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.058542 (E_RNA) where: Base-Base interactions energy: -71.101 where: short stacking energy: -54.329 Base-Backbone interact. energy: -1.074 local terms energy: -82.883435 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -4.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -131.648011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.648011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.648011 (E_RNA) where: Base-Base interactions energy: -45.363 where: short stacking energy: -43.117 Base-Backbone interact. energy: -0.058 local terms energy: -86.226894 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -0.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -483.577076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.577076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.577076 (E_RNA) where: Base-Base interactions energy: -337.704 where: short stacking energy: -146.395 Base-Backbone interact. energy: -0.156 local terms energy: -145.716944 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -44.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -465.268774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.268774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.268774 (E_RNA) where: Base-Base interactions energy: -313.803 where: short stacking energy: -142.835 Base-Backbone interact. energy: 0.224 local terms energy: -151.689682 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -42.905 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: 10 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -469.269837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.269837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.269837 (E_RNA) where: Base-Base interactions energy: -311.727 where: short stacking energy: -135.383 Base-Backbone interact. energy: -0.140 local terms energy: -157.403423 where: bonds (distance) C4'-P energy: -31.784 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -39.030 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: 4 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -425.273216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.273216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.273216 (E_RNA) where: Base-Base interactions energy: -283.686 where: short stacking energy: -125.998 Base-Backbone interact. energy: -0.736 local terms energy: -140.850767 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -37.541 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: 5 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -345.593631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.593631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.593631 (E_RNA) where: Base-Base interactions energy: -219.396 where: short stacking energy: -107.642 Base-Backbone interact. energy: -0.059 local terms energy: -126.137821 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -30.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -338.999655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.999655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.999655 (E_RNA) where: Base-Base interactions energy: -200.186 where: short stacking energy: -98.415 Base-Backbone interact. energy: -0.261 local terms energy: -138.552115 where: bonds (distance) C4'-P energy: -32.310 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -25.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -333.711836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.711836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.711836 (E_RNA) where: Base-Base interactions energy: -208.921 where: short stacking energy: -94.902 Base-Backbone interact. energy: -0.400 local terms energy: -124.391001 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -24.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -156.685238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.685238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.685238 (E_RNA) where: Base-Base interactions energy: -58.978 where: short stacking energy: -53.416 Base-Backbone interact. energy: 1.822 local terms energy: -99.529640 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -19.148 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -8.228 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: 347 Temperature: 1.300000 Total energy: -148.694816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.694816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.694816 (E_RNA) where: Base-Base interactions energy: -62.418 where: short stacking energy: -42.149 Base-Backbone interact. energy: -0.465 local terms energy: -85.811507 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -17.861 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -7.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -132.419375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.419375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.419375 (E_RNA) where: Base-Base interactions energy: -68.081 where: short stacking energy: -49.624 Base-Backbone interact. energy: -1.423 local terms energy: -62.915343 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -9.696 flat angles P-C4'-P energy: -15.873 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: 1, replica: 7 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -496.031269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.031269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.031269 (E_RNA) where: Base-Base interactions energy: -339.253 where: short stacking energy: -149.475 Base-Backbone interact. energy: -0.261 local terms energy: -156.516751 where: bonds (distance) C4'-P energy: -33.161 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -46.072 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: 348 Temperature: 0.950000 Total energy: -456.043207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.043207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.043207 (E_RNA) where: Base-Base interactions energy: -312.181 where: short stacking energy: -129.673 Base-Backbone interact. energy: -0.263 local terms energy: -143.599490 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -36.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -456.732212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.732212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.732212 (E_RNA) where: Base-Base interactions energy: -303.878 where: short stacking energy: -127.308 Base-Backbone interact. energy: 1.124 local terms energy: -153.977943 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -41.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -415.221003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.221003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.221003 (E_RNA) where: Base-Base interactions energy: -272.128 where: short stacking energy: -123.248 Base-Backbone interact. energy: -0.124 local terms energy: -142.968352 where: bonds (distance) C4'-P energy: -33.174 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -35.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -361.835812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.835812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.835812 (E_RNA) where: Base-Base interactions energy: -232.002 where: short stacking energy: -111.237 Base-Backbone interact. energy: -0.014 local terms energy: -129.819577 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -35.431 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -30.852 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: 348 Temperature: 1.150000 Total energy: -366.072726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.072726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.072726 (E_RNA) where: Base-Base interactions energy: -231.706 where: short stacking energy: -106.704 Base-Backbone interact. energy: -0.654 local terms energy: -133.712883 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -24.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -339.779350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.779350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.779350 (E_RNA) where: Base-Base interactions energy: -205.164 where: short stacking energy: -100.925 Base-Backbone interact. energy: -0.092 local terms energy: -134.522994 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -31.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -159.973575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.973575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.973575 (E_RNA) where: Base-Base interactions energy: -56.860 where: short stacking energy: -56.860 Base-Backbone interact. energy: -0.298 local terms energy: -102.815694 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -20.872 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -11.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -155.580372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.580372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.580372 (E_RNA) where: Base-Base interactions energy: -64.643 where: short stacking energy: -35.371 Base-Backbone interact. energy: -0.664 local terms energy: -90.273731 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: 5.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -137.597038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.597038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.597038 (E_RNA) where: Base-Base interactions energy: -52.314 where: short stacking energy: -37.136 Base-Backbone interact. energy: 1.077 local terms energy: -86.360350 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -19.685 flat angles P-C4'-P energy: -13.577 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: 1, replica: 7 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -491.186258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.186258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.186258 (E_RNA) where: Base-Base interactions energy: -327.066 where: short stacking energy: -148.944 Base-Backbone interact. energy: -0.133 local terms energy: -163.986566 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -33.669 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -42.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -470.424112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.424112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.424112 (E_RNA) where: Base-Base interactions energy: -315.226 where: short stacking energy: -134.289 Base-Backbone interact. energy: -0.201 local terms energy: -154.997556 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -42.633 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: 3 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -450.351753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.351753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.351753 (E_RNA) where: Base-Base interactions energy: -300.167 where: short stacking energy: -123.567 Base-Backbone interact. energy: -2.104 local terms energy: -148.080270 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -35.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -433.434959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.434959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.434959 (E_RNA) where: Base-Base interactions energy: -283.581 where: short stacking energy: -125.663 Base-Backbone interact. energy: -0.635 local terms energy: -149.218208 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -44.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -370.865892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.865892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.865892 (E_RNA) where: Base-Base interactions energy: -225.053 where: short stacking energy: -111.254 Base-Backbone interact. energy: 0.313 local terms energy: -146.125431 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -32.750 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -30.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -346.162550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.162550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.162550 (E_RNA) where: Base-Base interactions energy: -217.205 where: short stacking energy: -103.377 Base-Backbone interact. energy: 1.388 local terms energy: -130.345172 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -30.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -340.871566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.871566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.871566 (E_RNA) where: Base-Base interactions energy: -224.352 where: short stacking energy: -101.232 Base-Backbone interact. energy: 2.333 local terms energy: -118.852457 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -25.579 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: 6 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -159.448131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.448131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.448131 (E_RNA) where: Base-Base interactions energy: -78.026 where: short stacking energy: -53.434 Base-Backbone interact. energy: -0.400 local terms energy: -81.022782 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -17.653 flat angles P-C4'-P energy: -16.009 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: 9, replica: 9 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -150.595829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.595829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.595829 (E_RNA) where: Base-Base interactions energy: -52.120 where: short stacking energy: -48.801 Base-Backbone interact. energy: -1.003 local terms energy: -97.472481 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -9.868 tors. eta vs tors. theta energy: -4.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -144.180897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.180897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.180897 (E_RNA) where: Base-Base interactions energy: -53.336 where: short stacking energy: -44.205 Base-Backbone interact. energy: -0.520 local terms energy: -90.324440 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -1.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -467.650238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.650238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.650238 (E_RNA) where: Base-Base interactions energy: -309.715 where: short stacking energy: -142.599 Base-Backbone interact. energy: -0.441 local terms energy: -157.494235 where: bonds (distance) C4'-P energy: -32.808 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -40.896 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: 7 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -476.993174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.993174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.993174 (E_RNA) where: Base-Base interactions energy: -319.029 where: short stacking energy: -148.056 Base-Backbone interact. energy: -0.025 local terms energy: -157.938986 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -47.310 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: 3, replica: 4 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -440.754749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.754749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.754749 (E_RNA) where: Base-Base interactions energy: -296.934 where: short stacking energy: -127.669 Base-Backbone interact. energy: 0.663 local terms energy: -144.483767 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -29.751 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: 3 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -434.433224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.433224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.433224 (E_RNA) where: Base-Base interactions energy: -297.695 where: short stacking energy: -128.059 Base-Backbone interact. energy: -0.450 local terms energy: -136.288110 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -32.142 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -36.324 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: 350 Temperature: 1.100000 Total energy: -354.762192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.762192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.762192 (E_RNA) where: Base-Base interactions energy: -226.005 where: short stacking energy: -109.908 Base-Backbone interact. energy: -0.455 local terms energy: -128.302986 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -37.753 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -24.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -340.112219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.112219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.112219 (E_RNA) where: Base-Base interactions energy: -208.801 where: short stacking energy: -109.319 Base-Backbone interact. energy: -0.136 local terms energy: -131.174959 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -30.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -335.204376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.204376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.204376 (E_RNA) where: Base-Base interactions energy: -215.596 where: short stacking energy: -95.383 Base-Backbone interact. energy: -0.039 local terms energy: -119.569274 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -33.339 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -17.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -150.594199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.594199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.594199 (E_RNA) where: Base-Base interactions energy: -58.984 where: short stacking energy: -38.742 Base-Backbone interact. energy: 0.615 local terms energy: -92.225268 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -17.723 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: 9, replica: 1 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -157.656456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.656456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.656456 (E_RNA) where: Base-Base interactions energy: -63.564 where: short stacking energy: -48.676 Base-Backbone interact. energy: 3.263 local terms energy: -97.355597 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -3.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -136.877058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.877058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.877058 (E_RNA) where: Base-Base interactions energy: -51.999 where: short stacking energy: -39.251 Base-Backbone interact. energy: -0.109 local terms energy: -84.769047 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -18.712 flat angles P-C4'-P energy: -20.404 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: 1, replica: 10 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -477.628658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.628658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.628658 (E_RNA) where: Base-Base interactions energy: -323.011 where: short stacking energy: -136.483 Base-Backbone interact. energy: -0.854 local terms energy: -153.763500 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -44.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -480.531528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.531528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.531528 (E_RNA) where: Base-Base interactions energy: -327.328 where: short stacking energy: -150.170 Base-Backbone interact. energy: -0.200 local terms energy: -153.003028 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -44.922 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: 4 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -472.818234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.818234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.818234 (E_RNA) where: Base-Base interactions energy: -316.567 where: short stacking energy: -146.378 Base-Backbone interact. energy: -0.454 local terms energy: -155.797439 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -37.008 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: 3 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -445.840466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.840466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.840466 (E_RNA) where: Base-Base interactions energy: -296.460 where: short stacking energy: -129.906 Base-Backbone interact. energy: -1.094 local terms energy: -148.286840 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -38.400 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: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -355.770208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.770208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.770208 (E_RNA) where: Base-Base interactions energy: -225.049 where: short stacking energy: -99.084 Base-Backbone interact. energy: -0.614 local terms energy: -130.107272 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -26.882 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: 2 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -343.838452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.838452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.838452 (E_RNA) where: Base-Base interactions energy: -231.544 where: short stacking energy: -94.932 Base-Backbone interact. energy: -0.117 local terms energy: -112.176493 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -20.333 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: 7, replica: 8 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -341.365569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.365569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.365569 (E_RNA) where: Base-Base interactions energy: -223.091 where: short stacking energy: -107.312 Base-Backbone interact. energy: 2.463 local terms energy: -120.737673 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -23.379 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -32.818 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: 1 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -156.120266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.120266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.120266 (E_RNA) where: Base-Base interactions energy: -60.996 where: short stacking energy: -49.923 Base-Backbone interact. energy: -0.105 local terms energy: -95.018476 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -18.268 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: 9, replica: 6 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -138.792905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.792905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.792905 (E_RNA) where: Base-Base interactions energy: -55.731 where: short stacking energy: -42.009 Base-Backbone interact. energy: -0.892 local terms energy: -82.170571 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -16.334 flat angles P-C4'-P energy: -8.403 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: 10, replica: 9 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -131.901035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.901035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.901035 (E_RNA) where: Base-Base interactions energy: -47.933 where: short stacking energy: -27.219 Base-Backbone interact. energy: -1.039 local terms energy: -82.929277 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -22.835 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: 5.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -493.835315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.835315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.835315 (E_RNA) where: Base-Base interactions energy: -337.242 where: short stacking energy: -151.032 Base-Backbone interact. energy: 0.006 local terms energy: -156.598664 where: bonds (distance) C4'-P energy: -30.808 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -44.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -463.709863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.709863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.709863 (E_RNA) where: Base-Base interactions energy: -314.490 where: short stacking energy: -133.466 Base-Backbone interact. energy: -0.224 local terms energy: -148.996048 where: bonds (distance) C4'-P energy: -32.073 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -38.654 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: 3 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -449.612148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.612148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.612148 (E_RNA) where: Base-Base interactions energy: -303.532 where: short stacking energy: -120.550 Base-Backbone interact. energy: -0.117 local terms energy: -145.963083 where: bonds (distance) C4'-P energy: -33.485 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -34.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -458.621535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.621535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.621535 (E_RNA) where: Base-Base interactions energy: -319.240 where: short stacking energy: -129.786 Base-Backbone interact. energy: -0.652 local terms energy: -138.729011 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -35.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -368.726954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.726954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.726954 (E_RNA) where: Base-Base interactions energy: -236.475 where: short stacking energy: -101.957 Base-Backbone interact. energy: -0.123 local terms energy: -132.128867 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -32.379 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -28.475 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: 6, replica: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -349.955474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.955474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.955474 (E_RNA) where: Base-Base interactions energy: -227.157 where: short stacking energy: -105.246 Base-Backbone interact. energy: -0.204 local terms energy: -122.595118 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -30.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -349.295020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.295020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.295020 (E_RNA) where: Base-Base interactions energy: -222.077 where: short stacking energy: -107.512 Base-Backbone interact. energy: -0.445 local terms energy: -126.772934 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -27.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -165.742264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.742264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.742264 (E_RNA) where: Base-Base interactions energy: -61.478 where: short stacking energy: -59.511 Base-Backbone interact. energy: -0.235 local terms energy: -104.029506 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -21.264 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -9.906 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: 9, replica: 9 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -144.867470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.867470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.867470 (E_RNA) where: Base-Base interactions energy: -68.822 where: short stacking energy: -49.629 Base-Backbone interact. energy: -0.461 local terms energy: -75.584673 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -17.641 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: 10, replica: 6 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -135.688537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.688537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.688537 (E_RNA) where: Base-Base interactions energy: -47.433 where: short stacking energy: -44.921 Base-Backbone interact. energy: -0.383 local terms energy: -87.872545 where: bonds (distance) C4'-P energy: -32.297 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -18.585 flat angles P-C4'-P energy: -7.553 tors. eta vs tors. theta energy: -2.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -496.008409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.008409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.008409 (E_RNA) where: Base-Base interactions energy: -345.217 where: short stacking energy: -148.302 Base-Backbone interact. energy: -0.331 local terms energy: -150.460554 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -31.811 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -45.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -456.007314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.007314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.007314 (E_RNA) where: Base-Base interactions energy: -304.676 where: short stacking energy: -126.413 Base-Backbone interact. energy: -0.937 local terms energy: -150.394221 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -37.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -444.677194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.677194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.677194 (E_RNA) where: Base-Base interactions energy: -296.326 where: short stacking energy: -130.469 Base-Backbone interact. energy: -0.075 local terms energy: -148.275631 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -32.749 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -38.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -448.684533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.684533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.684533 (E_RNA) where: Base-Base interactions energy: -303.630 where: short stacking energy: -128.195 Base-Backbone interact. energy: -0.762 local terms energy: -144.292634 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -38.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -363.288934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.288934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.288934 (E_RNA) where: Base-Base interactions energy: -230.372 where: short stacking energy: -102.277 Base-Backbone interact. energy: 0.872 local terms energy: -133.789650 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -27.561 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: 6, replica: 5 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -332.924735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.924735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.924735 (E_RNA) where: Base-Base interactions energy: -200.944 where: short stacking energy: -102.115 Base-Backbone interact. energy: 0.123 local terms energy: -132.103091 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -27.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -330.117095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.117095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.117095 (E_RNA) where: Base-Base interactions energy: -208.994 where: short stacking energy: -106.334 Base-Backbone interact. energy: -0.330 local terms energy: -120.792528 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -27.243 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: 8, replica: 9 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -151.821776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.821776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.821776 (E_RNA) where: Base-Base interactions energy: -68.180 where: short stacking energy: -51.212 Base-Backbone interact. energy: -0.400 local terms energy: -83.241539 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -20.750 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -3.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -133.971072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.971072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.971072 (E_RNA) where: Base-Base interactions energy: -51.995 where: short stacking energy: -40.018 Base-Backbone interact. energy: 2.299 local terms energy: -84.275659 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -0.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -138.270129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.270129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.270129 (E_RNA) where: Base-Base interactions energy: -50.506 where: short stacking energy: -46.359 Base-Backbone interact. energy: -1.105 local terms energy: -86.658992 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -9.618 tors. eta vs tors. theta energy: 3.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -475.823852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.823852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.823852 (E_RNA) where: Base-Base interactions energy: -327.552 where: short stacking energy: -150.182 Base-Backbone interact. energy: -0.795 local terms energy: -147.477054 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -40.557 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: 7 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -496.120945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.120945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.120945 (E_RNA) where: Base-Base interactions energy: -335.120 where: short stacking energy: -143.856 Base-Backbone interact. energy: -0.910 local terms energy: -160.090946 where: bonds (distance) C4'-P energy: -32.832 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -46.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -456.935003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.935003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.935003 (E_RNA) where: Base-Base interactions energy: -320.809 where: short stacking energy: -124.232 Base-Backbone interact. energy: -0.495 local terms energy: -135.630960 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -32.656 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: 4, replica: 10 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -458.568683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.568683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.568683 (E_RNA) where: Base-Base interactions energy: -310.829 where: short stacking energy: -128.949 Base-Backbone interact. energy: -0.018 local terms energy: -147.721370 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -37.387 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: 354 Temperature: 1.100000 Total energy: -396.107666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.107666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.107666 (E_RNA) where: Base-Base interactions energy: -261.211 where: short stacking energy: -119.789 Base-Backbone interact. energy: -0.026 local terms energy: -134.870258 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -38.762 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: 6, replica: 5 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -358.654029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.654029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.654029 (E_RNA) where: Base-Base interactions energy: -227.660 where: short stacking energy: -119.390 Base-Backbone interact. energy: -0.010 local terms energy: -130.984251 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -33.320 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: 7, replica: 8 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -334.479171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.479171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.479171 (E_RNA) where: Base-Base interactions energy: -207.911 where: short stacking energy: -93.845 Base-Backbone interact. energy: -0.049 local terms energy: -126.518513 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -25.917 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: 9 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -156.150319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.150319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.150319 (E_RNA) where: Base-Base interactions energy: -54.849 where: short stacking energy: -38.374 Base-Backbone interact. energy: 2.963 local terms energy: -104.264224 where: bonds (distance) C4'-P energy: -33.993 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -19.833 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -0.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -147.187087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.187087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.187087 (E_RNA) where: Base-Base interactions energy: -47.171 where: short stacking energy: -41.447 Base-Backbone interact. energy: -0.326 local terms energy: -99.690454 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -4.583 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: 1 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -149.298571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.298571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.298571 (E_RNA) where: Base-Base interactions energy: -75.152 where: short stacking energy: -49.835 Base-Backbone interact. energy: 1.785 local terms energy: -75.931541 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -15.258 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -1.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -466.199705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.199705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.199705 (E_RNA) where: Base-Base interactions energy: -309.613 where: short stacking energy: -131.195 Base-Backbone interact. energy: -0.257 local terms energy: -156.330321 where: bonds (distance) C4'-P energy: -34.538 bonds (distance) P-C4' energy: -35.515 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -38.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -479.419869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.419869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.419869 (E_RNA) where: Base-Base interactions energy: -313.783 where: short stacking energy: -143.451 Base-Backbone interact. energy: -0.220 local terms energy: -165.417243 where: bonds (distance) C4'-P energy: -31.883 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -26.911 tors. eta vs tors. theta energy: -45.901 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: 355 Temperature: 1.000000 Total energy: -453.063210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.063210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.063210 (E_RNA) where: Base-Base interactions energy: -301.569 where: short stacking energy: -134.538 Base-Backbone interact. energy: -0.808 local terms energy: -150.685959 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -40.785 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: 10 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -438.065706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.065706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.065706 (E_RNA) where: Base-Base interactions energy: -298.981 where: short stacking energy: -134.494 Base-Backbone interact. energy: -0.168 local terms energy: -138.917361 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -35.802 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: 2 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -367.129635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.129635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.129635 (E_RNA) where: Base-Base interactions energy: -235.575 where: short stacking energy: -118.914 Base-Backbone interact. energy: -0.974 local terms energy: -130.580414 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -30.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -341.711477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.711477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.711477 (E_RNA) where: Base-Base interactions energy: -211.380 where: short stacking energy: -108.193 Base-Backbone interact. energy: -0.133 local terms energy: -130.198417 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -32.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -327.016848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.016848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.016848 (E_RNA) where: Base-Base interactions energy: -208.806 where: short stacking energy: -99.395 Base-Backbone interact. energy: -0.519 local terms energy: -117.692029 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -21.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -201.211252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.211252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.211252 (E_RNA) where: Base-Base interactions energy: -100.533 where: short stacking energy: -62.230 Base-Backbone interact. energy: 0.178 local terms energy: -100.856467 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -8.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -157.616598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.616598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.616598 (E_RNA) where: Base-Base interactions energy: -58.863 where: short stacking energy: -42.430 Base-Backbone interact. energy: -0.788 local terms energy: -97.965414 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -15.338 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: 1 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -151.984460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.984460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.984460 (E_RNA) where: Base-Base interactions energy: -50.757 where: short stacking energy: -45.816 Base-Backbone interact. energy: -0.241 local terms energy: -100.985931 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -9.421 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: 7 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -493.096870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.096870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.096870 (E_RNA) where: Base-Base interactions energy: -337.266 where: short stacking energy: -143.861 Base-Backbone interact. energy: -0.071 local terms energy: -155.759701 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -39.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -460.329291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.329291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.329291 (E_RNA) where: Base-Base interactions energy: -313.164 where: short stacking energy: -136.454 Base-Backbone interact. energy: -0.291 local terms energy: -146.874523 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -36.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -456.279080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.279080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.279080 (E_RNA) where: Base-Base interactions energy: -317.037 where: short stacking energy: -133.835 Base-Backbone interact. energy: -0.480 local terms energy: -138.762156 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -40.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -446.826910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.826910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.826910 (E_RNA) where: Base-Base interactions energy: -310.905 where: short stacking energy: -137.191 Base-Backbone interact. energy: -0.434 local terms energy: -135.487535 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -33.558 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: 8 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -360.819944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.819944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.819944 (E_RNA) where: Base-Base interactions energy: -228.141 where: short stacking energy: -117.221 Base-Backbone interact. energy: -0.153 local terms energy: -132.526072 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -27.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -332.954993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.954993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.954993 (E_RNA) where: Base-Base interactions energy: -202.162 where: short stacking energy: -91.635 Base-Backbone interact. energy: -0.453 local terms energy: -130.339824 where: bonds (distance) C4'-P energy: -29.189 bonds (distance) P-C4' energy: -30.976 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -21.821 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: 7, replica: 5 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -346.692203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.692203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.692203 (E_RNA) where: Base-Base interactions energy: -223.358 where: short stacking energy: -94.895 Base-Backbone interact. energy: -0.553 local terms energy: -122.781342 where: bonds (distance) C4'-P energy: -31.947 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -26.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -186.963818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.963818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.963818 (E_RNA) where: Base-Base interactions energy: -83.825 where: short stacking energy: -49.136 Base-Backbone interact. energy: -0.478 local terms energy: -102.660825 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -21.557 flat angles P-C4'-P energy: -18.746 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: 9, replica: 1 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -153.217180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.217180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.217180 (E_RNA) where: Base-Base interactions energy: -46.497 where: short stacking energy: -45.002 Base-Backbone interact. energy: -0.745 local terms energy: -105.974681 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -8.644 tors. eta vs tors. theta energy: -10.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -133.200575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.200575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.200575 (E_RNA) where: Base-Base interactions energy: -48.596 where: short stacking energy: -48.338 Base-Backbone interact. energy: -0.976 local terms energy: -83.628769 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -20.375 flat angles P-C4'-P energy: -12.675 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: 7 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -486.441610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.441610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.441610 (E_RNA) where: Base-Base interactions energy: -328.246 where: short stacking energy: -139.464 Base-Backbone interact. energy: -1.451 local terms energy: -156.744921 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -41.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -457.934165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.934165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.934165 (E_RNA) where: Base-Base interactions energy: -312.802 where: short stacking energy: -135.576 Base-Backbone interact. energy: -0.071 local terms energy: -145.061690 where: bonds (distance) C4'-P energy: -30.878 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -40.143 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: 3 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -450.650748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.650748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.650748 (E_RNA) where: Base-Base interactions energy: -305.651 where: short stacking energy: -133.346 Base-Backbone interact. energy: -0.308 local terms energy: -144.692168 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -40.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -427.210373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.210373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.210373 (E_RNA) where: Base-Base interactions energy: -286.679 where: short stacking energy: -116.615 Base-Backbone interact. energy: -0.813 local terms energy: -139.717661 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -33.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -365.195357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.195357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.195357 (E_RNA) where: Base-Base interactions energy: -215.739 where: short stacking energy: -103.066 Base-Backbone interact. energy: -0.504 local terms energy: -148.952453 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -33.218 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -33.378 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: 6, replica: 5 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -359.408889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.408889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.408889 (E_RNA) where: Base-Base interactions energy: -238.449 where: short stacking energy: -103.074 Base-Backbone interact. energy: -0.336 local terms energy: -120.624610 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -30.207 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: 357 Temperature: 1.200000 Total energy: -283.334506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.334506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.334506 (E_RNA) where: Base-Base interactions energy: -173.564 where: short stacking energy: -79.486 Base-Backbone interact. energy: 0.477 local terms energy: -110.247787 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -16.109 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: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -165.464995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.464995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.464995 (E_RNA) where: Base-Base interactions energy: -74.004 where: short stacking energy: -74.004 Base-Backbone interact. energy: -0.037 local terms energy: -91.423862 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -11.735 tors. eta vs tors. theta energy: -11.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -139.651266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.651266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.651266 (E_RNA) where: Base-Base interactions energy: -63.845 where: short stacking energy: -48.372 Base-Backbone interact. energy: -0.428 local terms energy: -75.377645 where: bonds (distance) C4'-P energy: -15.412 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -8.354 tors. eta vs tors. theta energy: 0.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -129.579054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.579054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.579054 (E_RNA) where: Base-Base interactions energy: -37.971 where: short stacking energy: -36.747 Base-Backbone interact. energy: -1.085 local terms energy: -90.523682 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: 1.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -492.621376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.621376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.621376 (E_RNA) where: Base-Base interactions energy: -335.784 where: short stacking energy: -155.477 Base-Backbone interact. energy: -0.220 local terms energy: -156.617085 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -48.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -458.433952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.433952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.433952 (E_RNA) where: Base-Base interactions energy: -308.951 where: short stacking energy: -134.016 Base-Backbone interact. energy: 0.137 local terms energy: -149.619928 where: bonds (distance) C4'-P energy: -30.166 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -41.728 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: 3 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -445.771750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.771750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.771750 (E_RNA) where: Base-Base interactions energy: -299.071 where: short stacking energy: -123.954 Base-Backbone interact. energy: -1.122 local terms energy: -145.578517 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -34.338 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: 4 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -427.306924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.306924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.306924 (E_RNA) where: Base-Base interactions energy: -279.205 where: short stacking energy: -123.052 Base-Backbone interact. energy: -0.431 local terms energy: -147.671383 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -39.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -375.030491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.030491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.030491 (E_RNA) where: Base-Base interactions energy: -235.657 where: short stacking energy: -105.663 Base-Backbone interact. energy: -0.332 local terms energy: -139.041189 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -19.987 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -34.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -338.348024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.348024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.348024 (E_RNA) where: Base-Base interactions energy: -202.911 where: short stacking energy: -93.025 Base-Backbone interact. energy: -0.688 local terms energy: -134.749458 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -29.245 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: 2 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -291.555968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.555968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.555968 (E_RNA) where: Base-Base interactions energy: -178.579 where: short stacking energy: -69.330 Base-Backbone interact. energy: -0.469 local terms energy: -112.508005 where: bonds (distance) C4'-P energy: -32.877 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -8.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -177.934762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.934762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.934762 (E_RNA) where: Base-Base interactions energy: -79.321 where: short stacking energy: -60.973 Base-Backbone interact. energy: 0.158 local terms energy: -98.770980 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -7.147 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: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -142.502202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.502202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.502202 (E_RNA) where: Base-Base interactions energy: -39.480 where: short stacking energy: -34.597 Base-Backbone interact. energy: -0.960 local terms energy: -102.061358 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -6.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -162.950875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.950875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.950875 (E_RNA) where: Base-Base interactions energy: -59.094 where: short stacking energy: -43.231 Base-Backbone interact. energy: -0.631 local terms energy: -103.226120 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -6.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -487.373275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.373275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.373275 (E_RNA) where: Base-Base interactions energy: -321.968 where: short stacking energy: -151.803 Base-Backbone interact. energy: -0.659 local terms energy: -164.745579 where: bonds (distance) C4'-P energy: -33.030 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -46.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -458.514124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.514124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.514124 (E_RNA) where: Base-Base interactions energy: -315.840 where: short stacking energy: -122.733 Base-Backbone interact. energy: 0.146 local terms energy: -142.819962 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -34.244 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: 10 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -445.731987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.731987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.731987 (E_RNA) where: Base-Base interactions energy: -302.971 where: short stacking energy: -117.816 Base-Backbone interact. energy: -0.744 local terms energy: -142.016964 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -35.356 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -34.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -438.411624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.411624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.411624 (E_RNA) where: Base-Base interactions energy: -289.000 where: short stacking energy: -138.559 Base-Backbone interact. energy: -0.439 local terms energy: -148.972568 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -35.308 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: 5 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -358.281524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.281524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.281524 (E_RNA) where: Base-Base interactions energy: -221.417 where: short stacking energy: -103.862 Base-Backbone interact. energy: -0.841 local terms energy: -136.023473 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -32.207 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: 6, replica: 8 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -339.064789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.064789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.064789 (E_RNA) where: Base-Base interactions energy: -218.587 where: short stacking energy: -92.511 Base-Backbone interact. energy: -0.046 local terms energy: -120.431178 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -30.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -291.195008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.195008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.195008 (E_RNA) where: Base-Base interactions energy: -177.229 where: short stacking energy: -95.048 Base-Backbone interact. energy: -0.185 local terms energy: -113.780687 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -22.674 flat angles P-C4'-P energy: -10.305 tors. eta vs tors. theta energy: -19.981 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: 8, replica: 9 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -148.012614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.012614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.012614 (E_RNA) where: Base-Base interactions energy: -72.440 where: short stacking energy: -38.815 Base-Backbone interact. energy: -0.803 local terms energy: -74.769400 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -21.643 flat angles P-C4'-P energy: -9.894 tors. eta vs tors. theta energy: 11.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -157.840711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.840711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.840711 (E_RNA) where: Base-Base interactions energy: -79.001 where: short stacking energy: -56.878 Base-Backbone interact. energy: -0.969 local terms energy: -77.870991 where: bonds (distance) C4'-P energy: -13.836 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -21.598 flat angles P-C4'-P energy: -14.841 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: 359 Temperature: 1.350000 Total energy: -152.589792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.589792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.589792 (E_RNA) where: Base-Base interactions energy: -62.914 where: short stacking energy: -37.921 Base-Backbone interact. energy: -0.533 local terms energy: -89.142102 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -23.173 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -6.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -487.754807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.754807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.754807 (E_RNA) where: Base-Base interactions energy: -328.289 where: short stacking energy: -145.954 Base-Backbone interact. energy: -0.294 local terms energy: -159.171825 where: bonds (distance) C4'-P energy: -31.873 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -49.237 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: 3 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -481.656485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.656485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.656485 (E_RNA) where: Base-Base interactions energy: -324.456 where: short stacking energy: -147.162 Base-Backbone interact. energy: -0.017 local terms energy: -157.184098 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -42.024 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: 3, replica: 4 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -449.712718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.712718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.712718 (E_RNA) where: Base-Base interactions energy: -302.933 where: short stacking energy: -132.599 Base-Backbone interact. energy: -0.351 local terms energy: -146.428352 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -41.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -446.477378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.477378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.477378 (E_RNA) where: Base-Base interactions energy: -299.506 where: short stacking energy: -125.067 Base-Backbone interact. energy: -1.189 local terms energy: -145.781710 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -36.178 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -36.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -349.629681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.629681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.629681 (E_RNA) where: Base-Base interactions energy: -224.021 where: short stacking energy: -107.805 Base-Backbone interact. energy: -0.086 local terms energy: -125.522682 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -28.094 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: 6, replica: 5 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -339.001860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.001860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.001860 (E_RNA) where: Base-Base interactions energy: -225.277 where: short stacking energy: -108.992 Base-Backbone interact. energy: -1.534 local terms energy: -112.190833 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: -23.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -280.470709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.470709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.470709 (E_RNA) where: Base-Base interactions energy: -163.480 where: short stacking energy: -82.144 Base-Backbone interact. energy: -0.298 local terms energy: -116.692828 where: bonds (distance) C4'-P energy: -32.037 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -19.562 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -17.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -146.839859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.839859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.839859 (E_RNA) where: Base-Base interactions energy: -61.162 where: short stacking energy: -42.878 Base-Backbone interact. energy: 0.495 local terms energy: -86.172690 where: bonds (distance) C4'-P energy: -30.078 bonds (distance) P-C4' energy: -33.317 flat angles C4'-P-C4' energy: -20.145 flat angles P-C4'-P energy: -0.025 tors. eta vs tors. theta energy: -2.607 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: 9, replica: 6 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -160.937050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.937050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.937050 (E_RNA) where: Base-Base interactions energy: -54.583 where: short stacking energy: -53.651 Base-Backbone interact. energy: -0.247 local terms energy: -106.107027 where: bonds (distance) C4'-P energy: -30.141 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -14.720 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: 10, replica: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -142.288847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.288847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.288847 (E_RNA) where: Base-Base interactions energy: -56.506 where: short stacking energy: -45.459 Base-Backbone interact. energy: -0.752 local terms energy: -85.030367 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -17.652 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: 1, replica: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -494.123630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.123630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.123630 (E_RNA) where: Base-Base interactions energy: -328.936 where: short stacking energy: -143.259 Base-Backbone interact. energy: -0.248 local terms energy: -164.940065 where: bonds (distance) C4'-P energy: -34.730 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -45.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -466.947656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.947656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.947656 (E_RNA) where: Base-Base interactions energy: -317.928 where: short stacking energy: -144.767 Base-Backbone interact. energy: -0.282 local terms energy: -148.736976 where: bonds (distance) C4'-P energy: -30.716 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -39.100 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: 3, replica: 4 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -458.206598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.206598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.206598 (E_RNA) where: Base-Base interactions energy: -311.662 where: short stacking energy: -140.882 Base-Backbone interact. energy: -0.821 local terms energy: -145.724281 where: bonds (distance) C4'-P energy: -32.153 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -38.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -436.529706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.529706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.529706 (E_RNA) where: Base-Base interactions energy: -294.511 where: short stacking energy: -121.355 Base-Backbone interact. energy: -0.236 local terms energy: -141.782312 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -31.718 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -35.060 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: 8 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -364.262023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.262023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.262023 (E_RNA) where: Base-Base interactions energy: -232.827 where: short stacking energy: -103.468 Base-Backbone interact. energy: -0.120 local terms energy: -131.315633 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -30.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -321.000061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.000061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.000061 (E_RNA) where: Base-Base interactions energy: -202.238 where: short stacking energy: -99.010 Base-Backbone interact. energy: -0.373 local terms energy: -118.389508 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -25.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -309.349539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.349539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.349539 (E_RNA) where: Base-Base interactions energy: -189.951 where: short stacking energy: -78.642 Base-Backbone interact. energy: -0.224 local terms energy: -119.174360 where: bonds (distance) C4'-P energy: -33.515 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -20.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -163.926894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.926894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.926894 (E_RNA) where: Base-Base interactions energy: -68.077 where: short stacking energy: -41.089 Base-Backbone interact. energy: 0.813 local terms energy: -96.662802 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -16.501 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: 9 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -160.748120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.748120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.748120 (E_RNA) where: Base-Base interactions energy: -69.706 where: short stacking energy: -44.518 Base-Backbone interact. energy: -0.558 local terms energy: -90.483781 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -10.132 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: 361 Temperature: 1.350000 Total energy: -149.824743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.824743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.824743 (E_RNA) where: Base-Base interactions energy: -68.024 where: short stacking energy: -37.588 Base-Backbone interact. energy: -0.172 local terms energy: -81.628831 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -4.506 tors. eta vs tors. theta energy: -1.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -500.376194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.376194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.376194 (E_RNA) where: Base-Base interactions energy: -335.166 where: short stacking energy: -146.856 Base-Backbone interact. energy: -0.106 local terms energy: -165.103993 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -458.983318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.983318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.983318 (E_RNA) where: Base-Base interactions energy: -308.330 where: short stacking energy: -130.432 Base-Backbone interact. energy: -0.455 local terms energy: -150.198930 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -34.356 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -37.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -445.081527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.081527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.081527 (E_RNA) where: Base-Base interactions energy: -294.950 where: short stacking energy: -128.087 Base-Backbone interact. energy: -0.403 local terms energy: -149.728489 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -37.903 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: 10 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -456.196156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.196156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.196156 (E_RNA) where: Base-Base interactions energy: -317.046 where: short stacking energy: -133.341 Base-Backbone interact. energy: -0.480 local terms energy: -138.669734 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -40.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -356.645245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.645245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.645245 (E_RNA) where: Base-Base interactions energy: -239.874 where: short stacking energy: -102.215 Base-Backbone interact. energy: -0.380 local terms energy: -116.391233 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -22.932 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: 8 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -360.730634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.730634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.730634 (E_RNA) where: Base-Base interactions energy: -228.706 where: short stacking energy: -114.698 Base-Backbone interact. energy: 0.092 local terms energy: -132.116244 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -36.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -325.858769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.858769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.858769 (E_RNA) where: Base-Base interactions energy: -210.606 where: short stacking energy: -94.575 Base-Backbone interact. energy: -0.313 local terms energy: -114.939856 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -18.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -156.641932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.641932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.641932 (E_RNA) where: Base-Base interactions energy: -60.821 where: short stacking energy: -60.821 Base-Backbone interact. energy: -0.119 local terms energy: -95.702248 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -10.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -157.623539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.623539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.623539 (E_RNA) where: Base-Base interactions energy: -69.004 where: short stacking energy: -49.838 Base-Backbone interact. energy: -0.067 local terms energy: -88.552826 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -19.326 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: 9 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -140.743325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.743325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.743325 (E_RNA) where: Base-Base interactions energy: -47.674 where: short stacking energy: -34.724 Base-Backbone interact. energy: 0.669 local terms energy: -93.737493 where: bonds (distance) C4'-P energy: -29.284 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -15.291 flat angles P-C4'-P energy: -20.524 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: 1, replica: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -492.273670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.273670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.273670 (E_RNA) where: Base-Base interactions energy: -325.464 where: short stacking energy: -145.408 Base-Backbone interact. energy: 0.069 local terms energy: -166.878296 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -49.739 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: 2, replica: 4 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -450.776794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.776794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.776794 (E_RNA) where: Base-Base interactions energy: -294.895 where: short stacking energy: -128.189 Base-Backbone interact. energy: -0.120 local terms energy: -155.761629 where: bonds (distance) C4'-P energy: -32.244 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -35.793 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: 3 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -458.671827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.671827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.671827 (E_RNA) where: Base-Base interactions energy: -311.095 where: short stacking energy: -131.577 Base-Backbone interact. energy: -0.146 local terms energy: -147.430712 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -42.806 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: 10 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -452.882352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.882352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.882352 (E_RNA) where: Base-Base interactions energy: -308.318 where: short stacking energy: -137.683 Base-Backbone interact. energy: 0.027 local terms energy: -144.591873 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -32.299 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -38.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -348.256086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.256086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.256086 (E_RNA) where: Base-Base interactions energy: -222.601 where: short stacking energy: -105.974 Base-Backbone interact. energy: -0.031 local terms energy: -125.624138 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -32.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -343.448963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.448963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.448963 (E_RNA) where: Base-Base interactions energy: -210.803 where: short stacking energy: -102.664 Base-Backbone interact. energy: -0.739 local terms energy: -131.907556 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -28.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -359.669554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.669554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.669554 (E_RNA) where: Base-Base interactions energy: -221.516 where: short stacking energy: -115.031 Base-Backbone interact. energy: -0.240 local terms energy: -137.912967 where: bonds (distance) C4'-P energy: -31.019 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -33.704 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: 6 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -167.547947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.547947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.547947 (E_RNA) where: Base-Base interactions energy: -71.265 where: short stacking energy: -55.391 Base-Backbone interact. energy: -0.235 local terms energy: -96.048657 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -2.799 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: 1 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -133.534570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.534570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.534570 (E_RNA) where: Base-Base interactions energy: -48.397 where: short stacking energy: -35.371 Base-Backbone interact. energy: -0.609 local terms energy: -84.527647 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -13.038 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: 10, replica: 9 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -136.696682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.696682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.696682 (E_RNA) where: Base-Base interactions energy: -51.655 where: short stacking energy: -49.701 Base-Backbone interact. energy: 0.156 local terms energy: -85.197836 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -7.267 tors. eta vs tors. theta energy: -1.343 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: 364 Temperature: 0.900000 Total energy: -490.694214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.694214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.694214 (E_RNA) where: Base-Base interactions energy: -322.879 where: short stacking energy: -141.141 Base-Backbone interact. energy: -0.212 local terms energy: -167.603061 where: bonds (distance) C4'-P energy: -33.274 bonds (distance) P-C4' energy: -31.937 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -44.715 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: 2, replica: 4 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -461.539840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.539840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.539840 (E_RNA) where: Base-Base interactions energy: -306.102 where: short stacking energy: -138.693 Base-Backbone interact. energy: 0.052 local terms energy: -155.489697 where: bonds (distance) C4'-P energy: -30.522 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -40.450 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: 10 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -463.517892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.517892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.517892 (E_RNA) where: Base-Base interactions energy: -305.938 where: short stacking energy: -121.583 Base-Backbone interact. energy: -0.213 local terms energy: -157.367061 where: bonds (distance) C4'-P energy: -31.225 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -34.385 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -37.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -442.801322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.801322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.801322 (E_RNA) where: Base-Base interactions energy: -302.085 where: short stacking energy: -130.771 Base-Backbone interact. energy: -0.792 local terms energy: -139.925263 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -32.125 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -34.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -316.856571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.856571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.856571 (E_RNA) where: Base-Base interactions energy: -199.495 where: short stacking energy: -95.155 Base-Backbone interact. energy: -0.506 local terms energy: -116.856179 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -26.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -347.501871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.501871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.501871 (E_RNA) where: Base-Base interactions energy: -223.971 where: short stacking energy: -100.623 Base-Backbone interact. energy: -0.414 local terms energy: -123.116689 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -19.057 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: 2 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -327.194466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.194466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.194466 (E_RNA) where: Base-Base interactions energy: -211.044 where: short stacking energy: -103.084 Base-Backbone interact. energy: -0.302 local terms energy: -115.848441 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -26.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -165.072236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.072236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.072236 (E_RNA) where: Base-Base interactions energy: -76.054 where: short stacking energy: -59.699 Base-Backbone interact. energy: -0.513 local terms energy: -88.505601 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -14.646 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -2.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -155.206578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.206578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.206578 (E_RNA) where: Base-Base interactions energy: -69.527 where: short stacking energy: -44.535 Base-Backbone interact. energy: -0.387 local terms energy: -85.293304 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -19.536 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -2.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -130.493594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.493594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.493594 (E_RNA) where: Base-Base interactions energy: -46.197 where: short stacking energy: -40.182 Base-Backbone interact. energy: -0.025 local terms energy: -84.271555 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: 2.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -490.987971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.987971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.987971 (E_RNA) where: Base-Base interactions energy: -328.005 where: short stacking energy: -149.868 Base-Backbone interact. energy: -0.247 local terms energy: -162.736075 where: bonds (distance) C4'-P energy: -32.376 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -44.292 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: 10 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -466.917233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.917233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.917233 (E_RNA) where: Base-Base interactions energy: -317.509 where: short stacking energy: -140.200 Base-Backbone interact. energy: -0.466 local terms energy: -148.942793 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -39.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -445.659956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.659956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.659956 (E_RNA) where: Base-Base interactions energy: -298.226 where: short stacking energy: -143.569 Base-Backbone interact. energy: 0.512 local terms energy: -147.946228 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -38.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -432.475648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.475648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.475648 (E_RNA) where: Base-Base interactions energy: -286.563 where: short stacking energy: -118.723 Base-Backbone interact. energy: -1.741 local terms energy: -144.171830 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -34.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -336.109479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.109479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.109479 (E_RNA) where: Base-Base interactions energy: -214.293 where: short stacking energy: -97.804 Base-Backbone interact. energy: -0.113 local terms energy: -121.703884 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -24.788 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: 365 Temperature: 1.150000 Total energy: -347.358209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.358209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.358209 (E_RNA) where: Base-Base interactions energy: -224.648 where: short stacking energy: -111.814 Base-Backbone interact. energy: -0.281 local terms energy: -122.429930 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -22.590 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -31.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -334.875038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.875038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.875038 (E_RNA) where: Base-Base interactions energy: -211.035 where: short stacking energy: -102.399 Base-Backbone interact. energy: 0.434 local terms energy: -124.274580 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -26.715 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: 8, replica: 6 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -170.732437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.732437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.732437 (E_RNA) where: Base-Base interactions energy: -68.981 where: short stacking energy: -52.227 Base-Backbone interact. energy: -0.910 local terms energy: -100.841628 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -7.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -143.963735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.963735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.963735 (E_RNA) where: Base-Base interactions energy: -53.799 where: short stacking energy: -44.320 Base-Backbone interact. energy: -0.127 local terms energy: -90.036890 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -19.951 flat angles P-C4'-P energy: -12.913 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: 10, replica: 1 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -147.614008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.614008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.614008 (E_RNA) where: Base-Base interactions energy: -72.029 where: short stacking energy: -60.181 Base-Backbone interact. energy: 3.124 local terms energy: -78.708342 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -14.200 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -4.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -491.220944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.220944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.220944 (E_RNA) where: Base-Base interactions energy: -333.233 where: short stacking energy: -137.413 Base-Backbone interact. energy: -1.349 local terms energy: -156.638874 where: bonds (distance) C4'-P energy: -31.031 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -35.353 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -38.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -495.774103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.774103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.774103 (E_RNA) where: Base-Base interactions energy: -334.647 where: short stacking energy: -151.268 Base-Backbone interact. energy: -0.108 local terms energy: -161.018390 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -46.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -447.656662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.656662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.656662 (E_RNA) where: Base-Base interactions energy: -306.171 where: short stacking energy: -139.490 Base-Backbone interact. energy: -0.065 local terms energy: -141.420327 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -41.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -459.855934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.855934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.855934 (E_RNA) where: Base-Base interactions energy: -297.210 where: short stacking energy: -141.808 Base-Backbone interact. energy: 1.418 local terms energy: -164.063979 where: bonds (distance) C4'-P energy: -34.378 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -41.962 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: 366 Temperature: 1.100000 Total energy: -361.281889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.281889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.281889 (E_RNA) where: Base-Base interactions energy: -223.449 where: short stacking energy: -107.407 Base-Backbone interact. energy: -0.145 local terms energy: -137.688559 where: bonds (distance) C4'-P energy: -34.268 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -26.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -329.684840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.684840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.684840 (E_RNA) where: Base-Base interactions energy: -210.832 where: short stacking energy: -98.417 Base-Backbone interact. energy: 0.305 local terms energy: -119.158642 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -22.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -342.002237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.002237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.002237 (E_RNA) where: Base-Base interactions energy: -212.755 where: short stacking energy: -107.998 Base-Backbone interact. energy: -0.220 local terms energy: -129.027324 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -31.380 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: 6 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -146.396396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.396396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.396396 (E_RNA) where: Base-Base interactions energy: -49.201 where: short stacking energy: -44.828 Base-Backbone interact. energy: -0.482 local terms energy: -96.712921 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -21.764 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: 1.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -146.977193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.977193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.977193 (E_RNA) where: Base-Base interactions energy: -50.761 where: short stacking energy: -44.032 Base-Backbone interact. energy: -0.205 local terms energy: -96.010571 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -11.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -128.672966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.672966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.672966 (E_RNA) where: Base-Base interactions energy: -45.808 where: short stacking energy: -35.351 Base-Backbone interact. energy: -0.691 local terms energy: -82.173690 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -9.289 tors. eta vs tors. theta energy: 3.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -487.507177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.507177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.507177 (E_RNA) where: Base-Base interactions energy: -330.300 where: short stacking energy: -138.318 Base-Backbone interact. energy: -0.226 local terms energy: -156.981425 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -33.030 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -39.006 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: 2, replica: 3 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -444.832649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.832649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.832649 (E_RNA) where: Base-Base interactions energy: -297.746 where: short stacking energy: -126.092 Base-Backbone interact. energy: 1.222 local terms energy: -148.308426 where: bonds (distance) C4'-P energy: -28.704 bonds (distance) P-C4' energy: -32.889 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -36.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -476.276914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.276914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.276914 (E_RNA) where: Base-Base interactions energy: -324.855 where: short stacking energy: -142.289 Base-Backbone interact. energy: -0.365 local terms energy: -151.056649 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -42.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -445.108851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.108851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.108851 (E_RNA) where: Base-Base interactions energy: -299.133 where: short stacking energy: -127.483 Base-Backbone interact. energy: -0.257 local terms energy: -145.719247 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -38.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -360.385131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.385131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.385131 (E_RNA) where: Base-Base interactions energy: -237.599 where: short stacking energy: -109.583 Base-Backbone interact. energy: 1.701 local terms energy: -124.487409 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -30.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -328.333118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.333118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.333118 (E_RNA) where: Base-Base interactions energy: -200.682 where: short stacking energy: -95.879 Base-Backbone interact. energy: -0.700 local terms energy: -126.951131 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -22.901 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: 7, replica: 8 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -345.730595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.730595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.730595 (E_RNA) where: Base-Base interactions energy: -226.051 where: short stacking energy: -106.554 Base-Backbone interact. energy: -0.658 local terms energy: -119.021350 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -31.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -149.536145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.536145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.536145 (E_RNA) where: Base-Base interactions energy: -56.137 where: short stacking energy: -48.505 Base-Backbone interact. energy: -0.382 local terms energy: -93.016741 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -33.856 flat angles C4'-P-C4' energy: -20.552 flat angles P-C4'-P energy: -9.530 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: 9, replica: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -174.026032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.026032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.026032 (E_RNA) where: Base-Base interactions energy: -81.305 where: short stacking energy: -51.819 Base-Backbone interact. energy: 0.297 local terms energy: -93.018147 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -21.400 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -4.110 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: 10, replica: 9 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -130.617637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.617637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.617637 (E_RNA) where: Base-Base interactions energy: -39.649 where: short stacking energy: -39.649 Base-Backbone interact. energy: -0.392 local terms energy: -90.576566 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -1.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -481.493287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.493287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.493287 (E_RNA) where: Base-Base interactions energy: -326.893 where: short stacking energy: -129.336 Base-Backbone interact. energy: 0.420 local terms energy: -155.020273 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -32.994 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -40.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -463.363426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.363426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.363426 (E_RNA) where: Base-Base interactions energy: -307.856 where: short stacking energy: -139.180 Base-Backbone interact. energy: -0.167 local terms energy: -155.340938 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -42.535 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: 4 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -451.438903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.438903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.438903 (E_RNA) where: Base-Base interactions energy: -299.101 where: short stacking energy: -135.993 Base-Backbone interact. energy: 1.291 local terms energy: -153.628806 where: bonds (distance) C4'-P energy: -33.170 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -34.794 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -34.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -468.085305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.085305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.085305 (E_RNA) where: Base-Base interactions energy: -321.649 where: short stacking energy: -147.513 Base-Backbone interact. energy: -0.416 local terms energy: -146.020385 where: bonds (distance) C4'-P energy: -30.783 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -45.028 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: 5, replica: 5 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -356.459286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.459286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.459286 (E_RNA) where: Base-Base interactions energy: -234.579 where: short stacking energy: -104.506 Base-Backbone interact. energy: -0.183 local terms energy: -121.696741 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -27.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -355.552999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.552999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.552999 (E_RNA) where: Base-Base interactions energy: -215.575 where: short stacking energy: -109.995 Base-Backbone interact. energy: -0.115 local terms energy: -139.863319 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -34.377 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -28.905 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: 8 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -344.498143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.498143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.498143 (E_RNA) where: Base-Base interactions energy: -220.708 where: short stacking energy: -114.725 Base-Backbone interact. energy: -0.118 local terms energy: -123.672651 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -32.200 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: 1 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -150.118504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.118504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.118504 (E_RNA) where: Base-Base interactions energy: -55.691 where: short stacking energy: -55.691 Base-Backbone interact. energy: -0.093 local terms energy: -94.334318 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -6.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -143.607784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.607784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.607784 (E_RNA) where: Base-Base interactions energy: -46.323 where: short stacking energy: -34.158 Base-Backbone interact. energy: -0.639 local terms energy: -96.646106 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -4.768 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: 6 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -153.622471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.622471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.622471 (E_RNA) where: Base-Base interactions energy: -62.794 where: short stacking energy: -45.694 Base-Backbone interact. energy: -0.148 local terms energy: -90.681267 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -2.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -475.998291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.998291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.998291 (E_RNA) where: Base-Base interactions energy: -326.051 where: short stacking energy: -143.463 Base-Backbone interact. energy: -0.040 local terms energy: -149.906898 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -42.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -457.880701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.880701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.880701 (E_RNA) where: Base-Base interactions energy: -310.617 where: short stacking energy: -134.988 Base-Backbone interact. energy: -0.255 local terms energy: -147.008963 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -37.356 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: 3, replica: 4 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -449.752679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.752679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.752679 (E_RNA) where: Base-Base interactions energy: -315.270 where: short stacking energy: -135.694 Base-Backbone interact. energy: -1.337 local terms energy: -133.145704 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -35.066 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: 7 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -466.107406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.107406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.107406 (E_RNA) where: Base-Base interactions energy: -317.389 where: short stacking energy: -140.974 Base-Backbone interact. energy: -0.343 local terms energy: -148.375135 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -45.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -367.647924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.647924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.647924 (E_RNA) where: Base-Base interactions energy: -230.487 where: short stacking energy: -104.837 Base-Backbone interact. energy: -0.501 local terms energy: -136.659859 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -31.078 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: 8 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -357.105339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.105339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.105339 (E_RNA) where: Base-Base interactions energy: -225.317 where: short stacking energy: -112.948 Base-Backbone interact. energy: -0.004 local terms energy: -131.784628 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -30.940 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: 2 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -352.069706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.069706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.069706 (E_RNA) where: Base-Base interactions energy: -222.429 where: short stacking energy: -108.550 Base-Backbone interact. energy: 0.029 local terms energy: -129.669875 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -30.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -153.815016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.815016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.815016 (E_RNA) where: Base-Base interactions energy: -53.259 where: short stacking energy: -52.941 Base-Backbone interact. energy: -0.092 local terms energy: -100.464173 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -2.607 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: 9, replica: 1 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -145.376806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.376806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.376806 (E_RNA) where: Base-Base interactions energy: -46.162 where: short stacking energy: -43.876 Base-Backbone interact. energy: -0.650 local terms energy: -98.564594 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -7.765 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: 10, replica: 6 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -160.872576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.872576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.872576 (E_RNA) where: Base-Base interactions energy: -68.980 where: short stacking energy: -44.841 Base-Backbone interact. energy: -0.419 local terms energy: -91.473779 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -7.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -477.468789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.468789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.468789 (E_RNA) where: Base-Base interactions energy: -317.923 where: short stacking energy: -145.072 Base-Backbone interact. energy: -0.046 local terms energy: -159.498913 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -36.845 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -43.304 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: 2, replica: 3 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -473.765573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.765573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.765573 (E_RNA) where: Base-Base interactions energy: -321.732 where: short stacking energy: -140.959 Base-Backbone interact. energy: -0.069 local terms energy: -151.964032 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -43.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -465.344450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.344450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.344450 (E_RNA) where: Base-Base interactions energy: -305.861 where: short stacking energy: -136.622 Base-Backbone interact. energy: -0.932 local terms energy: -158.551140 where: bonds (distance) C4'-P energy: -32.786 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -42.190 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: 4 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -433.868130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.868130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.868130 (E_RNA) where: Base-Base interactions energy: -291.221 where: short stacking energy: -127.091 Base-Backbone interact. energy: -0.231 local terms energy: -142.416385 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -37.026 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: 370 Temperature: 1.100000 Total energy: -352.571130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.571130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.571130 (E_RNA) where: Base-Base interactions energy: -225.653 where: short stacking energy: -116.779 Base-Backbone interact. energy: -0.870 local terms energy: -126.048318 where: bonds (distance) C4'-P energy: -30.861 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -20.736 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -30.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -342.091972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.091972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.091972 (E_RNA) where: Base-Base interactions energy: -230.475 where: short stacking energy: -96.695 Base-Backbone interact. energy: -0.929 local terms energy: -110.688667 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -21.916 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -20.795 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: 370 Temperature: 1.200000 Total energy: -328.112713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.112713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.112713 (E_RNA) where: Base-Base interactions energy: -205.047 where: short stacking energy: -92.092 Base-Backbone interact. energy: 0.139 local terms energy: -123.205418 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -26.707 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: 8, replica: 9 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -167.692987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.692987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.692987 (E_RNA) where: Base-Base interactions energy: -68.771 where: short stacking energy: -52.140 Base-Backbone interact. energy: 0.081 local terms energy: -99.002626 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -34.681 flat angles C4'-P-C4' energy: -17.769 flat angles P-C4'-P energy: -18.425 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: 9, replica: 1 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -146.366754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.366754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.366754 (E_RNA) where: Base-Base interactions energy: -55.420 where: short stacking energy: -55.420 Base-Backbone interact. energy: -0.280 local terms energy: -90.666582 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -22.691 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -3.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -139.631713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.631713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.631713 (E_RNA) where: Base-Base interactions energy: -55.728 where: short stacking energy: -35.237 Base-Backbone interact. energy: -0.348 local terms energy: -83.556136 where: bonds (distance) C4'-P energy: -30.115 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -1.924 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: 1, replica: 10 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -484.452593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.452593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.452593 (E_RNA) where: Base-Base interactions energy: -324.698 where: short stacking energy: -152.267 Base-Backbone interact. energy: -0.026 local terms energy: -159.728927 where: bonds (distance) C4'-P energy: -33.717 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -44.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -472.077574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.077574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.077574 (E_RNA) where: Base-Base interactions energy: -313.903 where: short stacking energy: -139.745 Base-Backbone interact. energy: -0.904 local terms energy: -157.270767 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -42.607 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: 3 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -454.098773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.098773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.098773 (E_RNA) where: Base-Base interactions energy: -307.550 where: short stacking energy: -133.927 Base-Backbone interact. energy: -0.393 local terms energy: -146.155013 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -42.619 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: 4 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -440.681523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.681523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.681523 (E_RNA) where: Base-Base interactions energy: -291.801 where: short stacking energy: -143.229 Base-Backbone interact. energy: 0.634 local terms energy: -149.515262 where: bonds (distance) C4'-P energy: -28.406 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -36.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -369.692234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.692234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.692234 (E_RNA) where: Base-Base interactions energy: -225.691 where: short stacking energy: -121.293 Base-Backbone interact. energy: -0.209 local terms energy: -143.792854 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -36.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -341.950977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.950977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.950977 (E_RNA) where: Base-Base interactions energy: -228.742 where: short stacking energy: -92.726 Base-Backbone interact. energy: -0.504 local terms energy: -112.704940 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -21.239 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: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -319.475074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.475074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.475074 (E_RNA) where: Base-Base interactions energy: -192.901 where: short stacking energy: -101.852 Base-Backbone interact. energy: -0.005 local terms energy: -126.568697 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -30.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -161.844581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.844581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.844581 (E_RNA) where: Base-Base interactions energy: -57.637 where: short stacking energy: -44.405 Base-Backbone interact. energy: -0.244 local terms energy: -103.963299 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -7.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -152.498502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.498502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.498502 (E_RNA) where: Base-Base interactions energy: -52.212 where: short stacking energy: -51.363 Base-Backbone interact. energy: 3.946 local terms energy: -104.232779 where: bonds (distance) C4'-P energy: -31.795 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -5.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -122.172480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.172480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.172480 (E_RNA) where: Base-Base interactions energy: -22.738 where: short stacking energy: -15.042 Base-Backbone interact. energy: -0.869 local terms energy: -98.564576 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -11.280 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: 1, replica: 10 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -474.582758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.582758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.582758 (E_RNA) where: Base-Base interactions energy: -323.829 where: short stacking energy: -141.304 Base-Backbone interact. energy: -0.508 local terms energy: -150.246040 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -40.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -471.166505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.166505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.166505 (E_RNA) where: Base-Base interactions energy: -318.809 where: short stacking energy: -142.450 Base-Backbone interact. energy: -0.397 local terms energy: -151.960311 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -42.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -452.167896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.167896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.167896 (E_RNA) where: Base-Base interactions energy: -309.859 where: short stacking energy: -130.720 Base-Backbone interact. energy: -0.036 local terms energy: -142.272900 where: bonds (distance) C4'-P energy: -32.442 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -37.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -429.366782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.366782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.366782 (E_RNA) where: Base-Base interactions energy: -289.757 where: short stacking energy: -121.740 Base-Backbone interact. energy: -0.311 local terms energy: -139.298779 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -28.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -359.609936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.609936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.609936 (E_RNA) where: Base-Base interactions energy: -238.998 where: short stacking energy: -103.096 Base-Backbone interact. energy: -1.075 local terms energy: -119.536799 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -24.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -345.208570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.208570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.208570 (E_RNA) where: Base-Base interactions energy: -211.886 where: short stacking energy: -119.200 Base-Backbone interact. energy: 0.817 local terms energy: -134.139862 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -35.388 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -28.376 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: 2 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -315.351035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.351035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.351035 (E_RNA) where: Base-Base interactions energy: -205.233 where: short stacking energy: -95.094 Base-Backbone interact. energy: -1.824 local terms energy: -108.293705 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: -23.768 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: 8, replica: 9 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -152.080681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.080681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.080681 (E_RNA) where: Base-Base interactions energy: -57.594 where: short stacking energy: -48.136 Base-Backbone interact. energy: 0.035 local terms energy: -94.522127 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -21.814 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: 9, replica: 6 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -159.651715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.651715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.651715 (E_RNA) where: Base-Base interactions energy: -60.423 where: short stacking energy: -59.890 Base-Backbone interact. energy: -0.303 local terms energy: -98.925164 where: bonds (distance) C4'-P energy: -30.074 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -22.743 flat angles P-C4'-P energy: -14.709 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: 10, replica: 1 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -140.491533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.491533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.491533 (E_RNA) where: Base-Base interactions energy: -46.459 where: short stacking energy: -42.785 Base-Backbone interact. energy: -0.467 local terms energy: -93.565715 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -22.976 flat angles P-C4'-P energy: -10.747 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: 1, replica: 10 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -471.814367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.814367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.814367 (E_RNA) where: Base-Base interactions energy: -316.454 where: short stacking energy: -134.166 Base-Backbone interact. energy: -0.118 local terms energy: -155.242357 where: bonds (distance) C4'-P energy: -31.188 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -37.269 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: 3 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -463.060410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.060410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.060410 (E_RNA) where: Base-Base interactions energy: -323.651 where: short stacking energy: -134.874 Base-Backbone interact. energy: 0.121 local terms energy: -139.530525 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -38.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -467.323525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.323525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.323525 (E_RNA) where: Base-Base interactions energy: -318.028 where: short stacking energy: -141.545 Base-Backbone interact. energy: -0.193 local terms energy: -149.101772 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -45.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -435.535821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.535821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.535821 (E_RNA) where: Base-Base interactions energy: -295.691 where: short stacking energy: -128.489 Base-Backbone interact. energy: 0.743 local terms energy: -140.587219 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -37.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -384.846876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.846876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.846876 (E_RNA) where: Base-Base interactions energy: -258.874 where: short stacking energy: -111.483 Base-Backbone interact. energy: 0.922 local terms energy: -126.894678 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -27.491 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: 2 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -321.140499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.140499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.140499 (E_RNA) where: Base-Base interactions energy: -195.198 where: short stacking energy: -92.897 Base-Backbone interact. energy: -1.196 local terms energy: -124.746918 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -27.734 tors. eta vs tors. theta energy: -18.913 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: 5 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -328.806869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.806869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.806869 (E_RNA) where: Base-Base interactions energy: -206.618 where: short stacking energy: -102.378 Base-Backbone interact. energy: -0.632 local terms energy: -121.556669 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -24.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -166.801057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.801057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.801057 (E_RNA) where: Base-Base interactions energy: -71.298 where: short stacking energy: -54.880 Base-Backbone interact. energy: -0.249 local terms energy: -95.254032 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -16.084 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: 9, replica: 9 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -137.043686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.043686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.043686 (E_RNA) where: Base-Base interactions energy: -44.896 where: short stacking energy: -37.617 Base-Backbone interact. energy: -0.361 local terms energy: -91.786114 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -15.420 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: 10, replica: 1 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -140.436900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.436900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.436900 (E_RNA) where: Base-Base interactions energy: -59.392 where: short stacking energy: -54.103 Base-Backbone interact. energy: -0.138 local terms energy: -80.907192 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -16.728 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -0.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -480.371811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.371811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.371811 (E_RNA) where: Base-Base interactions energy: -323.633 where: short stacking energy: -146.090 Base-Backbone interact. energy: -0.050 local terms energy: -156.688838 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -40.862 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: 10 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -475.550392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.550392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.550392 (E_RNA) where: Base-Base interactions energy: -326.219 where: short stacking energy: -133.743 Base-Backbone interact. energy: -0.434 local terms energy: -148.897851 where: bonds (distance) C4'-P energy: -30.298 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -36.666 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: 7 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -452.074235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.074235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.074235 (E_RNA) where: Base-Base interactions energy: -301.294 where: short stacking energy: -137.799 Base-Backbone interact. energy: -0.696 local terms energy: -150.083993 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -39.245 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: 4, replica: 4 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -418.493211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.493211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.493211 (E_RNA) where: Base-Base interactions energy: -287.313 where: short stacking energy: -127.773 Base-Backbone interact. energy: 0.035 local terms energy: -131.215169 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -27.206 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: 8 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -368.897937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.897937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.897937 (E_RNA) where: Base-Base interactions energy: -246.640 where: short stacking energy: -99.092 Base-Backbone interact. energy: -0.363 local terms energy: -121.895870 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -26.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -313.913712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.913712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.913712 (E_RNA) where: Base-Base interactions energy: -183.198 where: short stacking energy: -85.503 Base-Backbone interact. energy: -0.262 local terms energy: -130.453528 where: bonds (distance) C4'-P energy: -33.195 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -19.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -326.992855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.992855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.992855 (E_RNA) where: Base-Base interactions energy: -194.994 where: short stacking energy: -96.151 Base-Backbone interact. energy: -0.182 local terms energy: -131.816760 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -22.333 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: 8, replica: 6 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -169.679824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.679824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.679824 (E_RNA) where: Base-Base interactions energy: -80.314 where: short stacking energy: -39.791 Base-Backbone interact. energy: -0.338 local terms energy: -89.027159 where: bonds (distance) C4'-P energy: -31.101 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -14.690 flat angles P-C4'-P energy: -10.874 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: 9, replica: 1 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -148.501158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.501158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.501158 (E_RNA) where: Base-Base interactions energy: -57.351 where: short stacking energy: -50.788 Base-Backbone interact. energy: 0.948 local terms energy: -92.098310 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -18.323 flat angles P-C4'-P energy: -12.477 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: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -144.088513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.088513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.088513 (E_RNA) where: Base-Base interactions energy: -57.852 where: short stacking energy: -52.770 Base-Backbone interact. energy: 2.791 local terms energy: -89.027203 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -19.506 flat angles P-C4'-P energy: -18.337 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: 1, replica: 3 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -487.977664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.977664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.977664 (E_RNA) where: Base-Base interactions energy: -341.453 where: short stacking energy: -140.734 Base-Backbone interact. energy: -0.678 local terms energy: -145.846222 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -45.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -470.923784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.923784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.923784 (E_RNA) where: Base-Base interactions energy: -317.822 where: short stacking energy: -136.867 Base-Backbone interact. energy: -0.577 local terms energy: -152.525047 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -41.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -437.608342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.608342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.608342 (E_RNA) where: Base-Base interactions energy: -286.369 where: short stacking energy: -145.675 Base-Backbone interact. energy: 1.006 local terms energy: -152.245107 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -41.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -434.450607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.450607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.450607 (E_RNA) where: Base-Base interactions energy: -306.810 where: short stacking energy: -125.546 Base-Backbone interact. energy: -0.427 local terms energy: -127.213035 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -18.521 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -32.902 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: 8 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -354.944118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.944118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.944118 (E_RNA) where: Base-Base interactions energy: -240.975 where: short stacking energy: -109.119 Base-Backbone interact. energy: -0.146 local terms energy: -113.822612 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -18.065 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -22.068 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: 6, replica: 2 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -360.381406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.381406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.381406 (E_RNA) where: Base-Base interactions energy: -227.069 where: short stacking energy: -115.574 Base-Backbone interact. energy: -0.063 local terms energy: -133.249193 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -37.591 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: 7, replica: 5 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -351.835907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.835907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.835907 (E_RNA) where: Base-Base interactions energy: -217.414 where: short stacking energy: -103.648 Base-Backbone interact. energy: -0.317 local terms energy: -134.104226 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -33.635 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -26.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -198.093812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.093812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.093812 (E_RNA) where: Base-Base interactions energy: -96.570 where: short stacking energy: -54.970 Base-Backbone interact. energy: -0.771 local terms energy: -100.752712 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -18.235 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -10.892 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: 1 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -149.436099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.436099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.436099 (E_RNA) where: Base-Base interactions energy: -48.243 where: short stacking energy: -48.243 Base-Backbone interact. energy: 1.252 local terms energy: -102.445090 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -21.660 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -8.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -133.844474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.844474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.844474 (E_RNA) where: Base-Base interactions energy: -40.239 where: short stacking energy: -38.156 Base-Backbone interact. energy: -0.251 local terms energy: -93.354216 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -16.877 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: 10 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -478.241295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.241295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.241295 (E_RNA) where: Base-Base interactions energy: -326.802 where: short stacking energy: -139.851 Base-Backbone interact. energy: -0.447 local terms energy: -150.993005 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -41.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -474.141523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.141523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.141523 (E_RNA) where: Base-Base interactions energy: -325.320 where: short stacking energy: -134.240 Base-Backbone interact. energy: -1.546 local terms energy: -147.275898 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -38.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -431.403782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.403782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.403782 (E_RNA) where: Base-Base interactions energy: -289.262 where: short stacking energy: -124.396 Base-Backbone interact. energy: -0.763 local terms energy: -141.378715 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -33.679 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: 4, replica: 7 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -427.582116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.582116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.582116 (E_RNA) where: Base-Base interactions energy: -269.703 where: short stacking energy: -131.235 Base-Backbone interact. energy: -1.128 local terms energy: -156.750664 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -32.190 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -43.803 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: 5, replica: 8 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -376.919632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.919632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.919632 (E_RNA) where: Base-Base interactions energy: -250.024 where: short stacking energy: -108.502 Base-Backbone interact. energy: -0.149 local terms energy: -126.746615 where: bonds (distance) C4'-P energy: -31.590 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -25.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -309.400288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.400288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.400288 (E_RNA) where: Base-Base interactions energy: -202.291 where: short stacking energy: -96.453 Base-Backbone interact. energy: -0.385 local terms energy: -106.723922 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -15.969 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -24.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -332.635471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.635471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.635471 (E_RNA) where: Base-Base interactions energy: -210.449 where: short stacking energy: -90.655 Base-Backbone interact. energy: -0.897 local terms energy: -121.289249 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -26.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -165.457771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.457771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.457771 (E_RNA) where: Base-Base interactions energy: -70.681 where: short stacking energy: -55.951 Base-Backbone interact. energy: -0.248 local terms energy: -94.529329 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -1.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -133.305371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.305371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.305371 (E_RNA) where: Base-Base interactions energy: -51.051 where: short stacking energy: -42.743 Base-Backbone interact. energy: -0.385 local terms energy: -81.869774 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: 4.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -152.620704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.620704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.620704 (E_RNA) where: Base-Base interactions energy: -74.309 where: short stacking energy: -48.978 Base-Backbone interact. energy: -0.500 local terms energy: -77.811000 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -15.942 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: 1, replica: 10 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -467.517738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.517738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.517738 (E_RNA) where: Base-Base interactions energy: -309.167 where: short stacking energy: -131.289 Base-Backbone interact. energy: -0.777 local terms energy: -157.574001 where: bonds (distance) C4'-P energy: -31.258 bonds (distance) P-C4' energy: -33.187 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -37.824 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: 3 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -480.028945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.028945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.028945 (E_RNA) where: Base-Base interactions energy: -317.962 where: short stacking energy: -143.557 Base-Backbone interact. energy: 1.190 local terms energy: -163.257304 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -34.578 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -42.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -430.687253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.687253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.687253 (E_RNA) where: Base-Base interactions energy: -289.229 where: short stacking energy: -112.855 Base-Backbone interact. energy: 0.815 local terms energy: -142.273183 where: bonds (distance) C4'-P energy: -31.661 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -31.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -420.198119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.198119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.198119 (E_RNA) where: Base-Base interactions energy: -275.976 where: short stacking energy: -129.088 Base-Backbone interact. energy: 1.822 local terms energy: -146.044675 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -37.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -393.414204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.414204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.414204 (E_RNA) where: Base-Base interactions energy: -270.604 where: short stacking energy: -110.233 Base-Backbone interact. energy: -0.244 local terms energy: -122.565557 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -31.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -309.713180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.713180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.713180 (E_RNA) where: Base-Base interactions energy: -194.087 where: short stacking energy: -99.705 Base-Backbone interact. energy: -0.388 local terms energy: -115.237526 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -21.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -339.087056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.087056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.087056 (E_RNA) where: Base-Base interactions energy: -219.643 where: short stacking energy: -103.887 Base-Backbone interact. energy: -0.032 local terms energy: -119.412466 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -28.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -170.931620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.931620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.931620 (E_RNA) where: Base-Base interactions energy: -80.655 where: short stacking energy: -52.858 Base-Backbone interact. energy: -0.446 local terms energy: -89.830695 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -7.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -154.140531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.140531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.140531 (E_RNA) where: Base-Base interactions energy: -52.084 where: short stacking energy: -50.082 Base-Backbone interact. energy: -0.200 local terms energy: -101.856549 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -6.946 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: 1 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -138.968708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.968708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.968708 (E_RNA) where: Base-Base interactions energy: -52.502 where: short stacking energy: -50.649 Base-Backbone interact. energy: -0.334 local terms energy: -86.132543 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -22.579 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: 2.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -474.855849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.855849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.855849 (E_RNA) where: Base-Base interactions energy: -320.245 where: short stacking energy: -140.533 Base-Backbone interact. energy: -1.595 local terms energy: -153.015713 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -42.935 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: 10 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -455.231586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.231586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.231586 (E_RNA) where: Base-Base interactions energy: -316.095 where: short stacking energy: -136.742 Base-Backbone interact. energy: -0.799 local terms energy: -138.337443 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -34.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -435.119841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.119841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.119841 (E_RNA) where: Base-Base interactions energy: -288.594 where: short stacking energy: -142.175 Base-Backbone interact. energy: -0.043 local terms energy: -146.482877 where: bonds (distance) C4'-P energy: -31.753 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -44.158 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: 4, replica: 4 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -430.412575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.412575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.412575 (E_RNA) where: Base-Base interactions energy: -288.718 where: short stacking energy: -118.293 Base-Backbone interact. energy: -0.091 local terms energy: -141.602945 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -32.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -423.856421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.856421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.856421 (E_RNA) where: Base-Base interactions energy: -291.098 where: short stacking energy: -122.320 Base-Backbone interact. energy: -0.433 local terms energy: -132.325389 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -37.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -331.245419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.245419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.245419 (E_RNA) where: Base-Base interactions energy: -198.517 where: short stacking energy: -104.281 Base-Backbone interact. energy: -0.451 local terms energy: -132.278118 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -24.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -322.440522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.440522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.440522 (E_RNA) where: Base-Base interactions energy: -213.359 where: short stacking energy: -108.636 Base-Backbone interact. energy: 0.438 local terms energy: -109.519247 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -22.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -202.586400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.586400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.586400 (E_RNA) where: Base-Base interactions energy: -91.878 where: short stacking energy: -50.666 Base-Backbone interact. energy: -0.083 local terms energy: -110.624873 where: bonds (distance) C4'-P energy: -30.894 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -9.116 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: 378 Temperature: 1.300000 Total energy: -148.400566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.400566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.400566 (E_RNA) where: Base-Base interactions energy: -55.400 where: short stacking energy: -53.989 Base-Backbone interact. energy: 0.630 local terms energy: -93.630874 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -22.796 flat angles P-C4'-P energy: -14.161 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: 10, replica: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -146.388109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.388109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.388109 (E_RNA) where: Base-Base interactions energy: -60.016 where: short stacking energy: -52.095 Base-Backbone interact. energy: 0.232 local terms energy: -86.603864 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -17.885 flat angles P-C4'-P energy: -14.833 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: 3 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -474.853141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.853141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.853141 (E_RNA) where: Base-Base interactions energy: -316.628 where: short stacking energy: -131.177 Base-Backbone interact. energy: -0.131 local terms energy: -158.094010 where: bonds (distance) C4'-P energy: -31.514 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -43.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -468.775339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.775339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.775339 (E_RNA) where: Base-Base interactions energy: -318.248 where: short stacking energy: -142.407 Base-Backbone interact. energy: -0.669 local terms energy: -149.858577 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -42.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -462.197997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.197997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.197997 (E_RNA) where: Base-Base interactions energy: -304.730 where: short stacking energy: -134.800 Base-Backbone interact. energy: 0.244 local terms energy: -157.711913 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -40.538 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: 4, replica: 8 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -432.720867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.720867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.720867 (E_RNA) where: Base-Base interactions energy: -300.103 where: short stacking energy: -127.884 Base-Backbone interact. energy: -0.930 local terms energy: -131.688133 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -34.856 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: 4 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -416.929572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.929572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.929572 (E_RNA) where: Base-Base interactions energy: -279.910 where: short stacking energy: -123.256 Base-Backbone interact. energy: -0.476 local terms energy: -136.542720 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -36.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -324.830686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.830686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.830686 (E_RNA) where: Base-Base interactions energy: -194.191 where: short stacking energy: -93.217 Base-Backbone interact. energy: -0.771 local terms energy: -129.868530 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -28.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -341.210647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.210647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.210647 (E_RNA) where: Base-Base interactions energy: -215.576 where: short stacking energy: -104.658 Base-Backbone interact. energy: -0.279 local terms energy: -125.356355 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -32.602 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: 8, replica: 6 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -168.019447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.019447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.019447 (E_RNA) where: Base-Base interactions energy: -84.066 where: short stacking energy: -58.460 Base-Backbone interact. energy: -0.499 local terms energy: -83.454145 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: 0.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -156.563323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.563323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.563323 (E_RNA) where: Base-Base interactions energy: -62.557 where: short stacking energy: -44.256 Base-Backbone interact. energy: -0.315 local terms energy: -93.691016 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -22.396 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -1.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -142.796233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.796233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.796233 (E_RNA) where: Base-Base interactions energy: -52.750 where: short stacking energy: -37.341 Base-Backbone interact. energy: -0.388 local terms energy: -89.657394 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: 2.686 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: 3 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -487.344210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.344210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.344210 (E_RNA) where: Base-Base interactions energy: -323.582 where: short stacking energy: -150.712 Base-Backbone interact. energy: -0.106 local terms energy: -163.655787 where: bonds (distance) C4'-P energy: -31.771 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -36.197 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -44.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -455.789790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.789790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.789790 (E_RNA) where: Base-Base interactions energy: -302.977 where: short stacking energy: -131.118 Base-Backbone interact. energy: -0.135 local terms energy: -152.678522 where: bonds (distance) C4'-P energy: -33.701 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -38.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -451.746511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.746511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.746511 (E_RNA) where: Base-Base interactions energy: -302.223 where: short stacking energy: -136.832 Base-Backbone interact. energy: -0.006 local terms energy: -149.517552 where: bonds (distance) C4'-P energy: -30.331 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -45.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -421.028238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.028238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.028238 (E_RNA) where: Base-Base interactions energy: -279.406 where: short stacking energy: -121.047 Base-Backbone interact. energy: -0.239 local terms energy: -141.382900 where: bonds (distance) C4'-P energy: -31.258 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -30.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -410.691417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.691417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.691417 (E_RNA) where: Base-Base interactions energy: -264.416 where: short stacking energy: -120.331 Base-Backbone interact. energy: -0.452 local terms energy: -145.823956 where: bonds (distance) C4'-P energy: -31.333 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -31.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -307.495888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.495888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.495888 (E_RNA) where: Base-Base interactions energy: -189.123 where: short stacking energy: -89.432 Base-Backbone interact. energy: -0.111 local terms energy: -118.261816 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -24.749 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: 5 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -340.292266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.292266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.292266 (E_RNA) where: Base-Base interactions energy: -210.659 where: short stacking energy: -97.439 Base-Backbone interact. energy: -0.268 local terms energy: -129.365263 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -26.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -155.272203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.272203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.272203 (E_RNA) where: Base-Base interactions energy: -55.759 where: short stacking energy: -42.816 Base-Backbone interact. energy: -1.175 local terms energy: -98.338736 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -9.295 tors. eta vs tors. theta energy: -2.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -155.986950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.986950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.986950 (E_RNA) where: Base-Base interactions energy: -70.145 where: short stacking energy: -52.044 Base-Backbone interact. energy: -0.335 local terms energy: -85.506531 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: 1.492 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: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -141.256212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.256212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.256212 (E_RNA) where: Base-Base interactions energy: -42.420 where: short stacking energy: -42.420 Base-Backbone interact. energy: -0.253 local terms energy: -98.583080 where: bonds (distance) C4'-P energy: -33.403 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -2.156 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: 1, replica: 3 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -480.692007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.692007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.692007 (E_RNA) where: Base-Base interactions energy: -322.520 where: short stacking energy: -137.140 Base-Backbone interact. energy: -0.380 local terms energy: -157.791646 where: bonds (distance) C4'-P energy: -30.334 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -43.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -452.614701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.614701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.614701 (E_RNA) where: Base-Base interactions energy: -305.892 where: short stacking energy: -125.266 Base-Backbone interact. energy: -1.343 local terms energy: -145.379115 where: bonds (distance) C4'-P energy: -30.012 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -36.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -458.591656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.591656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.591656 (E_RNA) where: Base-Base interactions energy: -324.207 where: short stacking energy: -131.113 Base-Backbone interact. energy: 0.973 local terms energy: -135.357929 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -30.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -433.627555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.627555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.627555 (E_RNA) where: Base-Base interactions energy: -292.353 where: short stacking energy: -131.823 Base-Backbone interact. energy: -0.422 local terms energy: -140.852565 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -33.881 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: 7 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -417.303045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.303045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.303045 (E_RNA) where: Base-Base interactions energy: -274.740 where: short stacking energy: -127.632 Base-Backbone interact. energy: -0.985 local terms energy: -141.577898 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -36.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -357.464609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.464609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.464609 (E_RNA) where: Base-Base interactions energy: -232.824 where: short stacking energy: -113.180 Base-Backbone interact. energy: -0.337 local terms energy: -124.304024 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -28.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -322.868356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.868356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.868356 (E_RNA) where: Base-Base interactions energy: -182.406 where: short stacking energy: -94.322 Base-Backbone interact. energy: -0.431 local terms energy: -140.031147 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -32.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -185.716050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.716050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.716050 (E_RNA) where: Base-Base interactions energy: -64.790 where: short stacking energy: -59.422 Base-Backbone interact. energy: 0.095 local terms energy: -121.021411 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -23.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -149.192130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.192130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.192130 (E_RNA) where: Base-Base interactions energy: -47.663 where: short stacking energy: -38.331 Base-Backbone interact. energy: -0.239 local terms energy: -101.290259 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -15.635 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: 10, replica: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -134.034659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.034659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.034659 (E_RNA) where: Base-Base interactions energy: -36.847 where: short stacking energy: -36.084 Base-Backbone interact. energy: -0.312 local terms energy: -96.876484 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -32.275 flat angles C4'-P-C4' energy: -22.743 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -2.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -490.684819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.684819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.684819 (E_RNA) where: Base-Base interactions energy: -340.529 where: short stacking energy: -146.241 Base-Backbone interact. energy: -0.306 local terms energy: -149.849695 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -41.647 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: 10 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -463.732660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.732660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.732660 (E_RNA) where: Base-Base interactions energy: -313.495 where: short stacking energy: -130.089 Base-Backbone interact. energy: 0.368 local terms energy: -150.605840 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -35.539 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: 3, replica: 4 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -437.710993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.710993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.710993 (E_RNA) where: Base-Base interactions energy: -293.858 where: short stacking energy: -126.082 Base-Backbone interact. energy: -0.691 local terms energy: -143.161404 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -30.726 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: 8 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -447.564875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.564875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.564875 (E_RNA) where: Base-Base interactions energy: -313.171 where: short stacking energy: -128.243 Base-Backbone interact. energy: -0.393 local terms energy: -134.000662 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -35.204 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: 7 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -412.249779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.249779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.249779 (E_RNA) where: Base-Base interactions energy: -269.069 where: short stacking energy: -117.000 Base-Backbone interact. energy: -0.399 local terms energy: -142.781509 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -37.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -349.257758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.257758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.257758 (E_RNA) where: Base-Base interactions energy: -221.931 where: short stacking energy: -97.069 Base-Backbone interact. energy: -0.098 local terms energy: -127.228778 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -25.028 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: 2 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -353.385227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.385227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.385227 (E_RNA) where: Base-Base interactions energy: -221.069 where: short stacking energy: -110.465 Base-Backbone interact. energy: -0.296 local terms energy: -132.020457 where: bonds (distance) C4'-P energy: -31.421 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -27.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -160.568201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.568201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.568201 (E_RNA) where: Base-Base interactions energy: -63.022 where: short stacking energy: -57.774 Base-Backbone interact. energy: -0.408 local terms energy: -97.137345 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -2.644 tors. eta vs tors. theta energy: -12.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -145.841551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.841551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.841551 (E_RNA) where: Base-Base interactions energy: -60.591 where: short stacking energy: -35.344 Base-Backbone interact. energy: -0.983 local terms energy: -84.266860 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -15.273 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: 10, replica: 6 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -149.271557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.271557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.271557 (E_RNA) where: Base-Base interactions energy: -45.410 where: short stacking energy: -41.528 Base-Backbone interact. energy: -0.273 local terms energy: -103.587996 where: bonds (distance) C4'-P energy: -30.642 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -17.135 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -7.482 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: 1, replica: 3 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -490.808581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.808581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.808581 (E_RNA) where: Base-Base interactions energy: -329.995 where: short stacking energy: -140.274 Base-Backbone interact. energy: -0.370 local terms energy: -160.444133 where: bonds (distance) C4'-P energy: -31.791 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -42.852 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: 4 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -442.372522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.372522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.372522 (E_RNA) where: Base-Base interactions energy: -297.374 where: short stacking energy: -127.290 Base-Backbone interact. energy: 0.365 local terms energy: -145.363786 where: bonds (distance) C4'-P energy: -33.237 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -32.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -460.218791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.218791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.218791 (E_RNA) where: Base-Base interactions energy: -308.741 where: short stacking energy: -134.117 Base-Backbone interact. energy: -0.782 local terms energy: -150.695558 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -38.674 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: 8 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -437.443159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.443159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.443159 (E_RNA) where: Base-Base interactions energy: -293.628 where: short stacking energy: -121.836 Base-Backbone interact. energy: -0.634 local terms energy: -143.181807 where: bonds (distance) C4'-P energy: -29.168 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -30.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -414.199253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.199253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.199253 (E_RNA) where: Base-Base interactions energy: -285.290 where: short stacking energy: -127.716 Base-Backbone interact. energy: -0.848 local terms energy: -128.061231 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -34.514 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: 6, replica: 2 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -346.369111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.369111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.369111 (E_RNA) where: Base-Base interactions energy: -208.905 where: short stacking energy: -98.805 Base-Backbone interact. energy: 1.877 local terms energy: -139.341733 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -29.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -327.418631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.418631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.418631 (E_RNA) where: Base-Base interactions energy: -208.702 where: short stacking energy: -95.433 Base-Backbone interact. energy: -0.517 local terms energy: -118.199181 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -28.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -169.807828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.807828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.807828 (E_RNA) where: Base-Base interactions energy: -85.930 where: short stacking energy: -47.359 Base-Backbone interact. energy: -0.481 local terms energy: -83.397585 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -18.105 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: 9, replica: 1 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -152.658757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.658757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.658757 (E_RNA) where: Base-Base interactions energy: -50.716 where: short stacking energy: -50.716 Base-Backbone interact. energy: -0.190 local terms energy: -101.752606 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -7.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -132.689194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.689194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.689194 (E_RNA) where: Base-Base interactions energy: -51.430 where: short stacking energy: -35.780 Base-Backbone interact. energy: -0.164 local terms energy: -81.095892 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -7.066 tors. eta vs tors. theta energy: 2.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -455.344204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.344204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.344204 (E_RNA) where: Base-Base interactions energy: -311.593 where: short stacking energy: -134.097 Base-Backbone interact. energy: -0.650 local terms energy: -143.101321 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -32.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -489.028124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.028124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.028124 (E_RNA) where: Base-Base interactions energy: -332.338 where: short stacking energy: -136.812 Base-Backbone interact. energy: -1.124 local terms energy: -155.566209 where: bonds (distance) C4'-P energy: -31.018 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -37.270 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: 3, replica: 10 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -457.929100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.929100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.929100 (E_RNA) where: Base-Base interactions energy: -310.549 where: short stacking energy: -130.258 Base-Backbone interact. energy: 0.252 local terms energy: -147.631820 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -32.180 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -37.787 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: 8 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -438.861385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.861385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.861385 (E_RNA) where: Base-Base interactions energy: -302.004 where: short stacking energy: -136.369 Base-Backbone interact. energy: -0.319 local terms energy: -136.537815 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -41.549 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: 7 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -417.236946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.236946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.236946 (E_RNA) where: Base-Base interactions energy: -275.426 where: short stacking energy: -123.816 Base-Backbone interact. energy: -0.717 local terms energy: -141.094536 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -38.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -361.685357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.685357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.685357 (E_RNA) where: Base-Base interactions energy: -233.909 where: short stacking energy: -111.664 Base-Backbone interact. energy: 0.140 local terms energy: -127.916321 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -33.279 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -28.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -342.752906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.752906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.752906 (E_RNA) where: Base-Base interactions energy: -226.727 where: short stacking energy: -106.146 Base-Backbone interact. energy: 1.367 local terms energy: -117.393031 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -31.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -186.432974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.432974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.432974 (E_RNA) where: Base-Base interactions energy: -92.435 where: short stacking energy: -57.263 Base-Backbone interact. energy: -0.677 local terms energy: -93.321746 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -8.810 tors. eta vs tors. theta energy: -8.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -134.299749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.299749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.299749 (E_RNA) where: Base-Base interactions energy: -47.742 where: short stacking energy: -43.165 Base-Backbone interact. energy: -0.340 local terms energy: -86.217512 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -15.123 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: 10, replica: 6 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -140.642517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.642517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.642517 (E_RNA) where: Base-Base interactions energy: -45.868 where: short stacking energy: -41.212 Base-Backbone interact. energy: 0.432 local terms energy: -95.207084 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: 1.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -452.743347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.743347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.743347 (E_RNA) where: Base-Base interactions energy: -304.947 where: short stacking energy: -129.434 Base-Backbone interact. energy: -0.275 local terms energy: -147.521084 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -35.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -466.248984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.248984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.248984 (E_RNA) where: Base-Base interactions energy: -305.158 where: short stacking energy: -135.227 Base-Backbone interact. energy: -0.192 local terms energy: -160.898661 where: bonds (distance) C4'-P energy: -29.619 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -44.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -473.760182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.760182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.760182 (E_RNA) where: Base-Base interactions energy: -324.989 where: short stacking energy: -133.350 Base-Backbone interact. energy: 0.871 local terms energy: -149.642123 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -34.055 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -36.863 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: 8 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -453.971019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.971019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.971019 (E_RNA) where: Base-Base interactions energy: -313.899 where: short stacking energy: -134.644 Base-Backbone interact. energy: 0.194 local terms energy: -140.265179 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -43.993 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: 7 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -410.663161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.663161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.663161 (E_RNA) where: Base-Base interactions energy: -277.275 where: short stacking energy: -118.993 Base-Backbone interact. energy: -0.262 local terms energy: -133.126415 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -30.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -342.975023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.975023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.975023 (E_RNA) where: Base-Base interactions energy: -210.734 where: short stacking energy: -96.522 Base-Backbone interact. energy: -0.150 local terms energy: -132.090707 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -35.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -337.001107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.001107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.001107 (E_RNA) where: Base-Base interactions energy: -209.902 where: short stacking energy: -87.797 Base-Backbone interact. energy: -0.737 local terms energy: -126.362503 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -32.368 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -21.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -171.146263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.146263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.146263 (E_RNA) where: Base-Base interactions energy: -74.846 where: short stacking energy: -55.168 Base-Backbone interact. energy: -0.243 local terms energy: -96.057428 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -31.528 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -4.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -138.688085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.688085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.688085 (E_RNA) where: Base-Base interactions energy: -51.904 where: short stacking energy: -41.715 Base-Backbone interact. energy: -0.623 local terms energy: -86.160412 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -12.826 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: 385 Temperature: 1.350000 Total energy: -136.407646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.407646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.407646 (E_RNA) where: Base-Base interactions energy: -44.145 where: short stacking energy: -44.145 Base-Backbone interact. energy: -1.062 local terms energy: -91.200713 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: 6.682 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: 1, replica: 4 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -455.249871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.249871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.249871 (E_RNA) where: Base-Base interactions energy: -312.791 where: short stacking energy: -140.871 Base-Backbone interact. energy: -0.057 local terms energy: -142.402096 where: bonds (distance) C4'-P energy: -31.891 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -39.407 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: 386 Temperature: 0.950000 Total energy: -473.985042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.985042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.985042 (E_RNA) where: Base-Base interactions energy: -330.609 where: short stacking energy: -135.111 Base-Backbone interact. energy: -0.009 local terms energy: -143.366927 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -43.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -479.150923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.150923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.150923 (E_RNA) where: Base-Base interactions energy: -318.949 where: short stacking energy: -137.966 Base-Backbone interact. energy: -0.212 local terms energy: -159.989755 where: bonds (distance) C4'-P energy: -30.889 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -456.001403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.001403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.001403 (E_RNA) where: Base-Base interactions energy: -313.345 where: short stacking energy: -129.863 Base-Backbone interact. energy: -1.198 local terms energy: -141.458307 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -38.800 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: 5, replica: 7 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -415.719824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.719824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.719824 (E_RNA) where: Base-Base interactions energy: -272.474 where: short stacking energy: -111.669 Base-Backbone interact. energy: -0.348 local terms energy: -142.897732 where: bonds (distance) C4'-P energy: -31.076 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -31.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -364.529963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.529963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.529963 (E_RNA) where: Base-Base interactions energy: -227.796 where: short stacking energy: -119.181 Base-Backbone interact. energy: -0.144 local terms energy: -136.590506 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -33.188 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -32.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -335.389192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.389192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.389192 (E_RNA) where: Base-Base interactions energy: -220.892 where: short stacking energy: -101.783 Base-Backbone interact. energy: -0.170 local terms energy: -114.326446 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -20.182 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: 9 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -162.780116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.780116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.780116 (E_RNA) where: Base-Base interactions energy: -61.738 where: short stacking energy: -45.174 Base-Backbone interact. energy: -0.659 local terms energy: -100.382401 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -8.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -151.066996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.066996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.066996 (E_RNA) where: Base-Base interactions energy: -61.728 where: short stacking energy: -44.179 Base-Backbone interact. energy: -0.849 local terms energy: -88.489999 where: bonds (distance) C4'-P energy: -29.715 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -5.390 tors. eta vs tors. theta energy: 3.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -139.592956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.592956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.592956 (E_RNA) where: Base-Base interactions energy: -55.090 where: short stacking energy: -44.906 Base-Backbone interact. energy: 1.292 local terms energy: -85.795338 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -15.303 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: 0.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -472.181348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.181348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.181348 (E_RNA) where: Base-Base interactions energy: -310.115 where: short stacking energy: -135.879 Base-Backbone interact. energy: -0.377 local terms energy: -161.689639 where: bonds (distance) C4'-P energy: -29.669 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -35.677 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -41.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -479.073949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.073949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.073949 (E_RNA) where: Base-Base interactions energy: -325.335 where: short stacking energy: -144.355 Base-Backbone interact. energy: -0.771 local terms energy: -152.968539 where: bonds (distance) C4'-P energy: -30.678 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -37.722 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: 3, replica: 10 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -437.491144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.491144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.491144 (E_RNA) where: Base-Base interactions energy: -279.810 where: short stacking energy: -118.710 Base-Backbone interact. energy: -0.276 local terms energy: -157.405214 where: bonds (distance) C4'-P energy: -33.022 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -36.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -457.939080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.939080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.939080 (E_RNA) where: Base-Base interactions energy: -314.234 where: short stacking energy: -136.585 Base-Backbone interact. energy: -0.637 local terms energy: -143.068260 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -38.574 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: 387 Temperature: 1.100000 Total energy: -407.394291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.394291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.394291 (E_RNA) where: Base-Base interactions energy: -271.906 where: short stacking energy: -108.671 Base-Backbone interact. energy: -1.252 local terms energy: -134.236373 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -31.893 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: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -368.492281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.492281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.492281 (E_RNA) where: Base-Base interactions energy: -232.411 where: short stacking energy: -119.007 Base-Backbone interact. energy: -0.443 local terms energy: -135.638176 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -33.060 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: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -336.825197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.825197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.825197 (E_RNA) where: Base-Base interactions energy: -203.960 where: short stacking energy: -104.916 Base-Backbone interact. energy: -0.119 local terms energy: -132.746395 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -26.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -151.603290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.603290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.603290 (E_RNA) where: Base-Base interactions energy: -64.471 where: short stacking energy: -51.106 Base-Backbone interact. energy: 0.079 local terms energy: -87.211529 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -16.647 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -3.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -147.122732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.122732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.122732 (E_RNA) where: Base-Base interactions energy: -46.842 where: short stacking energy: -45.935 Base-Backbone interact. energy: -0.860 local terms energy: -99.420505 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -31.993 flat angles C4'-P-C4' energy: -21.522 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -7.339 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: 10, replica: 6 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -141.689115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.689115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.689115 (E_RNA) where: Base-Base interactions energy: -56.038 where: short stacking energy: -36.558 Base-Backbone interact. energy: 2.574 local terms energy: -88.225443 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: 4.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -476.263868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.263868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.263868 (E_RNA) where: Base-Base interactions energy: -320.540 where: short stacking energy: -137.085 Base-Backbone interact. energy: -0.215 local terms energy: -155.508988 where: bonds (distance) C4'-P energy: -32.095 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -39.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -452.745984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.745984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.745984 (E_RNA) where: Base-Base interactions energy: -306.237 where: short stacking energy: -136.423 Base-Backbone interact. energy: -0.425 local terms energy: -146.083777 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -35.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -457.329767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.329767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.329767 (E_RNA) where: Base-Base interactions energy: -309.476 where: short stacking energy: -136.802 Base-Backbone interact. energy: 0.254 local terms energy: -148.107495 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -40.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -420.999070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.999070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.999070 (E_RNA) where: Base-Base interactions energy: -280.463 where: short stacking energy: -124.636 Base-Backbone interact. energy: -0.545 local terms energy: -139.991661 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -35.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -421.130396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.130396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.130396 (E_RNA) where: Base-Base interactions energy: -282.869 where: short stacking energy: -131.213 Base-Backbone interact. energy: -0.054 local terms energy: -138.207250 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -44.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -346.020688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.020688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.020688 (E_RNA) where: Base-Base interactions energy: -211.615 where: short stacking energy: -95.728 Base-Backbone interact. energy: 0.902 local terms energy: -135.307494 where: bonds (distance) C4'-P energy: -30.033 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -26.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -340.018679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.018679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.018679 (E_RNA) where: Base-Base interactions energy: -212.155 where: short stacking energy: -104.751 Base-Backbone interact. energy: -0.484 local terms energy: -127.379692 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -24.380 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: 388 Temperature: 1.250000 Total energy: -180.446762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.446762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.446762 (E_RNA) where: Base-Base interactions energy: -97.408 where: short stacking energy: -40.223 Base-Backbone interact. energy: 0.527 local terms energy: -83.565353 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -16.304 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: 9, replica: 9 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -135.587457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.587457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.587457 (E_RNA) where: Base-Base interactions energy: -51.834 where: short stacking energy: -51.392 Base-Backbone interact. energy: -1.183 local terms energy: -82.570328 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -32.502 flat angles C4'-P-C4' energy: -18.743 flat angles P-C4'-P energy: -10.099 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: 10, replica: 6 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -138.340203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.340203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.340203 (E_RNA) where: Base-Base interactions energy: -49.310 where: short stacking energy: -36.140 Base-Backbone interact. energy: -0.487 local terms energy: -88.543558 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -19.577 flat angles P-C4'-P energy: -8.976 tors. eta vs tors. theta energy: -2.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -485.147776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.147776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.147776 (E_RNA) where: Base-Base interactions energy: -333.046 where: short stacking energy: -138.714 Base-Backbone interact. energy: 0.930 local terms energy: -153.031185 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -32.096 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -38.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -474.781006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.781006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.781006 (E_RNA) where: Base-Base interactions energy: -339.652 where: short stacking energy: -149.305 Base-Backbone interact. energy: -0.414 local terms energy: -134.715426 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -40.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -437.854510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.854510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.854510 (E_RNA) where: Base-Base interactions energy: -296.158 where: short stacking energy: -120.464 Base-Backbone interact. energy: -0.331 local terms energy: -141.365648 where: bonds (distance) C4'-P energy: -31.490 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -35.514 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: 10 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -425.559889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.559889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.559889 (E_RNA) where: Base-Base interactions energy: -288.760 where: short stacking energy: -118.162 Base-Backbone interact. energy: 0.362 local terms energy: -137.161692 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -36.438 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: 389 Temperature: 1.100000 Total energy: -420.710433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.710433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.710433 (E_RNA) where: Base-Base interactions energy: -287.300 where: short stacking energy: -127.092 Base-Backbone interact. energy: -0.371 local terms energy: -133.039439 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -34.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -355.200561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.200561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.200561 (E_RNA) where: Base-Base interactions energy: -236.664 where: short stacking energy: -103.627 Base-Backbone interact. energy: -2.184 local terms energy: -116.352554 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -25.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -335.603926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.603926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.603926 (E_RNA) where: Base-Base interactions energy: -227.252 where: short stacking energy: -95.534 Base-Backbone interact. energy: -1.277 local terms energy: -107.074667 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -32.414 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -21.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -170.157407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.157407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.157407 (E_RNA) where: Base-Base interactions energy: -63.534 where: short stacking energy: -61.376 Base-Backbone interact. energy: -1.295 local terms energy: -105.328703 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -11.542 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: 389 Temperature: 1.300000 Total energy: -155.923383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.923383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.923383 (E_RNA) where: Base-Base interactions energy: -64.657 where: short stacking energy: -41.745 Base-Backbone interact. energy: -1.252 local terms energy: -90.014357 where: bonds (distance) C4'-P energy: -32.439 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -22.210 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -1.652 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: 6 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -128.772566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.772566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.772566 (E_RNA) where: Base-Base interactions energy: -39.752 where: short stacking energy: -31.654 Base-Backbone interact. energy: -0.075 local terms energy: -88.945380 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -33.775 flat angles C4'-P-C4' energy: -12.877 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -5.678 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: 1, replica: 8 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -484.177259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.177259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.177259 (E_RNA) where: Base-Base interactions energy: -332.800 where: short stacking energy: -133.896 Base-Backbone interact. energy: -0.399 local terms energy: -150.978168 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -36.681 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -42.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -488.526321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.526321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.526321 (E_RNA) where: Base-Base interactions energy: -329.363 where: short stacking energy: -134.713 Base-Backbone interact. energy: -0.540 local terms energy: -158.623315 where: bonds (distance) C4'-P energy: -33.820 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -41.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -466.960448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.960448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.960448 (E_RNA) where: Base-Base interactions energy: -324.461 where: short stacking energy: -136.152 Base-Backbone interact. energy: 2.322 local terms energy: -144.821703 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -41.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -440.718119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.718119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.718119 (E_RNA) where: Base-Base interactions energy: -290.456 where: short stacking energy: -122.741 Base-Backbone interact. energy: -0.314 local terms energy: -149.947952 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -33.847 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -32.839 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: 390 Temperature: 1.100000 Total energy: -408.750407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.750407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.750407 (E_RNA) where: Base-Base interactions energy: -262.191 where: short stacking energy: -133.356 Base-Backbone interact. energy: -1.158 local terms energy: -145.401161 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -36.814 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: 6, replica: 2 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -367.733956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.733956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.733956 (E_RNA) where: Base-Base interactions energy: -237.707 where: short stacking energy: -111.522 Base-Backbone interact. energy: -0.372 local terms energy: -129.654739 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -29.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -329.756568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.756568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.756568 (E_RNA) where: Base-Base interactions energy: -207.018 where: short stacking energy: -89.620 Base-Backbone interact. energy: -0.472 local terms energy: -122.266879 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -29.175 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: 9 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -179.083526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.083526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.083526 (E_RNA) where: Base-Base interactions energy: -83.415 where: short stacking energy: -43.372 Base-Backbone interact. energy: -0.430 local terms energy: -95.238059 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -0.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -143.348386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.348386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.348386 (E_RNA) where: Base-Base interactions energy: -44.436 where: short stacking energy: -36.125 Base-Backbone interact. energy: -0.342 local terms energy: -98.570766 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -32.675 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: 3.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -147.955346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.955346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.955346 (E_RNA) where: Base-Base interactions energy: -51.303 where: short stacking energy: -49.215 Base-Backbone interact. energy: 2.734 local terms energy: -99.386404 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -7.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -501.643460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.643460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.643460 (E_RNA) where: Base-Base interactions energy: -336.805 where: short stacking energy: -132.244 Base-Backbone interact. energy: -0.419 local terms energy: -164.420027 where: bonds (distance) C4'-P energy: -33.776 bonds (distance) P-C4' energy: -31.498 flat angles C4'-P-C4' energy: -35.765 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -42.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -464.558667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.558667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.558667 (E_RNA) where: Base-Base interactions energy: -315.043 where: short stacking energy: -123.094 Base-Backbone interact. energy: -0.026 local terms energy: -149.489894 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -42.206 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: 3 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -472.682259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.682259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.682259 (E_RNA) where: Base-Base interactions energy: -317.924 where: short stacking energy: -134.937 Base-Backbone interact. energy: -0.248 local terms energy: -154.511122 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -41.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -425.214600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.214600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.214600 (E_RNA) where: Base-Base interactions energy: -272.273 where: short stacking energy: -133.352 Base-Backbone interact. energy: 1.338 local terms energy: -154.279602 where: bonds (distance) C4'-P energy: -30.286 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -45.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -427.073230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.073230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.073230 (E_RNA) where: Base-Base interactions energy: -296.353 where: short stacking energy: -117.718 Base-Backbone interact. energy: -0.602 local terms energy: -130.117360 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -30.644 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: 2 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -355.328629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.328629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.328629 (E_RNA) where: Base-Base interactions energy: -225.906 where: short stacking energy: -113.105 Base-Backbone interact. energy: 0.047 local terms energy: -129.470267 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -31.621 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: 7, replica: 5 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -312.290611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.290611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.290611 (E_RNA) where: Base-Base interactions energy: -200.921 where: short stacking energy: -93.951 Base-Backbone interact. energy: -0.327 local terms energy: -111.043097 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -22.066 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -22.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -174.169117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.169117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.169117 (E_RNA) where: Base-Base interactions energy: -74.205 where: short stacking energy: -71.049 Base-Backbone interact. energy: 1.839 local terms energy: -101.802637 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: -11.995 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: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -149.203752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.203752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.203752 (E_RNA) where: Base-Base interactions energy: -59.644 where: short stacking energy: -44.649 Base-Backbone interact. energy: -1.309 local terms energy: -88.251065 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -0.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -146.690683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.690683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.690683 (E_RNA) where: Base-Base interactions energy: -49.535 where: short stacking energy: -46.129 Base-Backbone interact. energy: -0.507 local terms energy: -96.648520 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: 0.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -508.251339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.251339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.251339 (E_RNA) where: Base-Base interactions energy: -348.788 where: short stacking energy: -149.870 Base-Backbone interact. energy: -0.095 local terms energy: -159.367608 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -42.486 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: 10 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -462.947615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.947615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.947615 (E_RNA) where: Base-Base interactions energy: -316.818 where: short stacking energy: -139.240 Base-Backbone interact. energy: -0.412 local terms energy: -145.717399 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -39.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -458.686845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.686845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.686845 (E_RNA) where: Base-Base interactions energy: -308.175 where: short stacking energy: -129.468 Base-Backbone interact. energy: -0.191 local terms energy: -150.321129 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -35.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -424.077413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.077413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.077413 (E_RNA) where: Base-Base interactions energy: -279.724 where: short stacking energy: -128.768 Base-Backbone interact. energy: -0.579 local terms energy: -143.774062 where: bonds (distance) C4'-P energy: -32.490 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -38.721 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: 4 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -443.251361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.251361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.251361 (E_RNA) where: Base-Base interactions energy: -304.077 where: short stacking energy: -122.493 Base-Backbone interact. energy: -0.246 local terms energy: -138.928342 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -38.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -334.067974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.067974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.067974 (E_RNA) where: Base-Base interactions energy: -207.881 where: short stacking energy: -92.041 Base-Backbone interact. energy: -0.994 local terms energy: -125.193264 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -19.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -311.288660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.288660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.288660 (E_RNA) where: Base-Base interactions energy: -190.497 where: short stacking energy: -85.364 Base-Backbone interact. energy: -0.199 local terms energy: -120.592416 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -23.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -152.629909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.629909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.629909 (E_RNA) where: Base-Base interactions energy: -53.037 where: short stacking energy: -49.777 Base-Backbone interact. energy: -0.355 local terms energy: -99.237589 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -20.969 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -8.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -145.706410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.706410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.706410 (E_RNA) where: Base-Base interactions energy: -61.249 where: short stacking energy: -53.111 Base-Backbone interact. energy: 0.286 local terms energy: -84.743549 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -11.103 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: 10, replica: 6 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -167.553105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.553105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.553105 (E_RNA) where: Base-Base interactions energy: -87.518 where: short stacking energy: -58.423 Base-Backbone interact. energy: -0.224 local terms energy: -79.811250 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -16.989 flat angles C4'-P-C4' energy: -19.422 flat angles P-C4'-P energy: -13.848 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: 1, replica: 8 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -505.468053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.468053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.468053 (E_RNA) where: Base-Base interactions energy: -349.337 where: short stacking energy: -136.443 Base-Backbone interact. energy: -0.515 local terms energy: -155.615650 where: bonds (distance) C4'-P energy: -31.958 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -45.089 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: 393 Temperature: 0.950000 Total energy: -462.038901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.038901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.038901 (E_RNA) where: Base-Base interactions energy: -308.268 where: short stacking energy: -147.741 Base-Backbone interact. energy: -0.739 local terms energy: -153.031935 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -41.789 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: 3 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -476.152272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.152272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.152272 (E_RNA) where: Base-Base interactions energy: -328.344 where: short stacking energy: -138.703 Base-Backbone interact. energy: -0.040 local terms energy: -147.768136 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -40.669 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: 393 Temperature: 1.050000 Total energy: -426.530063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.530063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.530063 (E_RNA) where: Base-Base interactions energy: -296.275 where: short stacking energy: -120.576 Base-Backbone interact. energy: -0.849 local terms energy: -129.406022 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -33.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -406.825381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.825381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.825381 (E_RNA) where: Base-Base interactions energy: -264.898 where: short stacking energy: -129.091 Base-Backbone interact. energy: -0.449 local terms energy: -141.478293 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -33.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -344.166439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.166439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.166439 (E_RNA) where: Base-Base interactions energy: -217.291 where: short stacking energy: -97.775 Base-Backbone interact. energy: 0.171 local terms energy: -127.046764 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -25.957 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: 2 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -307.956139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.956139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.956139 (E_RNA) where: Base-Base interactions energy: -198.458 where: short stacking energy: -91.642 Base-Backbone interact. energy: 0.923 local terms energy: -110.420750 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -22.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -161.876696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.876696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.876696 (E_RNA) where: Base-Base interactions energy: -71.220 where: short stacking energy: -57.975 Base-Backbone interact. energy: -0.220 local terms energy: -90.437021 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -5.486 tors. eta vs tors. theta energy: -1.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -143.078430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.078430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.078430 (E_RNA) where: Base-Base interactions energy: -62.837 where: short stacking energy: -37.388 Base-Backbone interact. energy: 3.515 local terms energy: -83.755776 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -5.093 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: 10, replica: 6 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -135.210421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.210421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.210421 (E_RNA) where: Base-Base interactions energy: -49.739 where: short stacking energy: -45.754 Base-Backbone interact. energy: 0.447 local terms energy: -85.918303 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -32.536 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -8.119 tors. eta vs tors. theta energy: -0.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -460.543708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.543708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.543708 (E_RNA) where: Base-Base interactions energy: -308.539 where: short stacking energy: -132.144 Base-Backbone interact. energy: -1.026 local terms energy: -150.978174 where: bonds (distance) C4'-P energy: -33.527 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -33.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -491.063091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.063091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.063091 (E_RNA) where: Base-Base interactions energy: -345.136 where: short stacking energy: -146.623 Base-Backbone interact. energy: -1.073 local terms energy: -144.853300 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -37.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -466.370620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.370620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.370620 (E_RNA) where: Base-Base interactions energy: -330.917 where: short stacking energy: -136.969 Base-Backbone interact. energy: -0.218 local terms energy: -135.235608 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -39.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -431.590605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.590605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.590605 (E_RNA) where: Base-Base interactions energy: -289.016 where: short stacking energy: -124.827 Base-Backbone interact. energy: 2.227 local terms energy: -144.801690 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -35.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -364.283761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.283761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.283761 (E_RNA) where: Base-Base interactions energy: -235.295 where: short stacking energy: -129.444 Base-Backbone interact. energy: -0.069 local terms energy: -128.920120 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -20.766 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -33.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -379.246343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.246343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.246343 (E_RNA) where: Base-Base interactions energy: -256.205 where: short stacking energy: -112.759 Base-Backbone interact. energy: -1.438 local terms energy: -121.603560 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -25.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -291.482019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.482019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.482019 (E_RNA) where: Base-Base interactions energy: -181.328 where: short stacking energy: -91.241 Base-Backbone interact. energy: -0.169 local terms energy: -109.984680 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -15.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -180.993641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.993641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.993641 (E_RNA) where: Base-Base interactions energy: -89.161 where: short stacking energy: -47.681 Base-Backbone interact. energy: 0.875 local terms energy: -92.707205 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -2.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -147.215568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.215568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.215568 (E_RNA) where: Base-Base interactions energy: -63.911 where: short stacking energy: -39.455 Base-Backbone interact. energy: 1.259 local terms energy: -84.563631 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: 2.583 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: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -141.974430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.974430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.974430 (E_RNA) where: Base-Base interactions energy: -57.435 where: short stacking energy: -48.692 Base-Backbone interact. energy: -0.201 local terms energy: -84.338398 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -16.925 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -2.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -475.537518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.537518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.537518 (E_RNA) where: Base-Base interactions energy: -316.074 where: short stacking energy: -138.276 Base-Backbone interact. energy: -0.785 local terms energy: -158.678242 where: bonds (distance) C4'-P energy: -34.936 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -36.953 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: 395 Temperature: 0.950000 Total energy: -487.875938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.875938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.875938 (E_RNA) where: Base-Base interactions energy: -330.430 where: short stacking energy: -141.892 Base-Backbone interact. energy: -0.451 local terms energy: -156.994798 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -43.219 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: 3 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -462.107054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.107054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.107054 (E_RNA) where: Base-Base interactions energy: -311.654 where: short stacking energy: -126.010 Base-Backbone interact. energy: -0.600 local terms energy: -149.853512 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -41.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -445.141577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.141577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.141577 (E_RNA) where: Base-Base interactions energy: -305.567 where: short stacking energy: -139.129 Base-Backbone interact. energy: -0.495 local terms energy: -139.080352 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -36.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -350.817111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.817111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.817111 (E_RNA) where: Base-Base interactions energy: -221.605 where: short stacking energy: -116.652 Base-Backbone interact. energy: -0.847 local terms energy: -128.365147 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -36.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -386.142555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.142555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.142555 (E_RNA) where: Base-Base interactions energy: -258.365 where: short stacking energy: -109.076 Base-Backbone interact. energy: 2.402 local terms energy: -130.180161 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -36.526 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: 7, replica: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -305.275221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.275221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.275221 (E_RNA) where: Base-Base interactions energy: -192.411 where: short stacking energy: -88.003 Base-Backbone interact. energy: -0.267 local terms energy: -112.597051 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -20.969 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: 9 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -213.735478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.735478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.735478 (E_RNA) where: Base-Base interactions energy: -114.322 where: short stacking energy: -66.759 Base-Backbone interact. energy: -0.269 local terms energy: -99.145091 where: bonds (distance) C4'-P energy: -29.897 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -9.984 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: 6 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -145.809505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.809505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.809505 (E_RNA) where: Base-Base interactions energy: -52.740 where: short stacking energy: -47.942 Base-Backbone interact. energy: 0.256 local terms energy: -93.325531 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -3.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -138.338422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.338422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.338422 (E_RNA) where: Base-Base interactions energy: -50.127 where: short stacking energy: -48.149 Base-Backbone interact. energy: -0.155 local terms energy: -88.056590 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: 1.022 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: 8 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -486.711224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.711224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.711224 (E_RNA) where: Base-Base interactions energy: -321.238 where: short stacking energy: -134.374 Base-Backbone interact. energy: -0.849 local terms energy: -164.623995 where: bonds (distance) C4'-P energy: -34.967 bonds (distance) P-C4' energy: -32.565 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -38.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -463.755373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.755373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.755373 (E_RNA) where: Base-Base interactions energy: -315.974 where: short stacking energy: -139.736 Base-Backbone interact. energy: -0.643 local terms energy: -147.137622 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -44.640 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: 4 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -472.002304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.002304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.002304 (E_RNA) where: Base-Base interactions energy: -320.415 where: short stacking energy: -137.749 Base-Backbone interact. energy: -0.594 local terms energy: -150.992943 where: bonds (distance) C4'-P energy: -29.897 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -36.624 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: 3 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -460.558375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.558375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.558375 (E_RNA) where: Base-Base interactions energy: -307.579 where: short stacking energy: -135.549 Base-Backbone interact. energy: -0.287 local terms energy: -152.692752 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -41.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -412.165975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.165975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.165975 (E_RNA) where: Base-Base interactions energy: -281.934 where: short stacking energy: -129.342 Base-Backbone interact. energy: -0.109 local terms energy: -130.122884 where: bonds (distance) C4'-P energy: -30.898 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -28.489 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: 6, replica: 5 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -378.601803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.601803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.601803 (E_RNA) where: Base-Base interactions energy: -261.398 where: short stacking energy: -105.910 Base-Backbone interact. energy: -0.913 local terms energy: -116.290439 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -32.050 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -28.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -331.796650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.796650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.796650 (E_RNA) where: Base-Base interactions energy: -209.706 where: short stacking energy: -100.431 Base-Backbone interact. energy: -0.105 local terms energy: -121.985305 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -32.568 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -22.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -218.802935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.802935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.802935 (E_RNA) where: Base-Base interactions energy: -109.005 where: short stacking energy: -81.133 Base-Backbone interact. energy: 1.058 local terms energy: -110.855767 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -18.222 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: 1 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -149.961144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.961144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.961144 (E_RNA) where: Base-Base interactions energy: -55.904 where: short stacking energy: -54.235 Base-Backbone interact. energy: -0.342 local terms energy: -93.714339 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -13.832 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: 10, replica: 6 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -158.521206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.521206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.521206 (E_RNA) where: Base-Base interactions energy: -66.146 where: short stacking energy: -52.394 Base-Backbone interact. energy: 1.789 local terms energy: -94.164048 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -10.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -493.494485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.494485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.494485 (E_RNA) where: Base-Base interactions energy: -329.159 where: short stacking energy: -143.548 Base-Backbone interact. energy: 0.916 local terms energy: -165.250926 where: bonds (distance) C4'-P energy: -31.810 bonds (distance) P-C4' energy: -32.973 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -43.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -478.914108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.914108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.914108 (E_RNA) where: Base-Base interactions energy: -327.282 where: short stacking energy: -141.220 Base-Backbone interact. energy: -0.559 local terms energy: -151.073873 where: bonds (distance) C4'-P energy: -30.468 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -40.651 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: 10 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -469.177799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.177799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.177799 (E_RNA) where: Base-Base interactions energy: -316.656 where: short stacking energy: -134.707 Base-Backbone interact. energy: -0.013 local terms energy: -152.509022 where: bonds (distance) C4'-P energy: -29.073 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -39.402 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: 3 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -455.150518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.150518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.150518 (E_RNA) where: Base-Base interactions energy: -300.983 where: short stacking energy: -128.965 Base-Backbone interact. energy: -0.821 local terms energy: -153.346544 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -31.360 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -44.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -410.350129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.350129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.350129 (E_RNA) where: Base-Base interactions energy: -273.798 where: short stacking energy: -132.181 Base-Backbone interact. energy: -0.078 local terms energy: -136.474009 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -35.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -320.503064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.503064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.503064 (E_RNA) where: Base-Base interactions energy: -203.757 where: short stacking energy: -94.813 Base-Backbone interact. energy: -0.442 local terms energy: -116.304040 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -23.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -395.655364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.655364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.655364 (E_RNA) where: Base-Base interactions energy: -264.786 where: short stacking energy: -113.466 Base-Backbone interact. energy: -0.273 local terms energy: -130.595737 where: bonds (distance) C4'-P energy: -29.028 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -24.200 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: 397 Temperature: 1.250000 Total energy: -228.149374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.149374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.149374 (E_RNA) where: Base-Base interactions energy: -140.957 where: short stacking energy: -88.620 Base-Backbone interact. energy: -0.206 local terms energy: -86.987038 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -18.039 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: 9, replica: 1 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -149.083147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.083147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.083147 (E_RNA) where: Base-Base interactions energy: -60.423 where: short stacking energy: -55.928 Base-Backbone interact. energy: -0.163 local terms energy: -88.496768 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: 3.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -150.451833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.451833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.451833 (E_RNA) where: Base-Base interactions energy: -61.266 where: short stacking energy: -37.481 Base-Backbone interact. energy: -0.638 local terms energy: -88.548006 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: 2.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -502.158267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.158267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.158267 (E_RNA) where: Base-Base interactions energy: -346.849 where: short stacking energy: -131.011 Base-Backbone interact. energy: -0.954 local terms energy: -154.354869 where: bonds (distance) C4'-P energy: -31.614 bonds (distance) P-C4' energy: -32.461 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -35.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -472.638514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.638514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.638514 (E_RNA) where: Base-Base interactions energy: -318.446 where: short stacking energy: -132.104 Base-Backbone interact. energy: -0.554 local terms energy: -153.637853 where: bonds (distance) C4'-P energy: -31.349 bonds (distance) P-C4' energy: -33.036 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -28.266 tors. eta vs tors. theta energy: -35.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -469.709363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.709363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.709363 (E_RNA) where: Base-Base interactions energy: -323.109 where: short stacking energy: -131.248 Base-Backbone interact. energy: -0.412 local terms energy: -146.187798 where: bonds (distance) C4'-P energy: -30.107 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -36.434 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: 10 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -457.697502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.697502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.697502 (E_RNA) where: Base-Base interactions energy: -304.195 where: short stacking energy: -132.486 Base-Backbone interact. energy: 1.501 local terms energy: -155.003410 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -43.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -435.214426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.214426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.214426 (E_RNA) where: Base-Base interactions energy: -292.363 where: short stacking energy: -130.699 Base-Backbone interact. energy: -0.703 local terms energy: -142.148918 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -35.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -350.933544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.933544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.933544 (E_RNA) where: Base-Base interactions energy: -232.551 where: short stacking energy: -107.964 Base-Backbone interact. energy: -0.491 local terms energy: -117.890965 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -28.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -381.423759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.423759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.423759 (E_RNA) where: Base-Base interactions energy: -251.514 where: short stacking energy: -116.508 Base-Backbone interact. energy: -0.582 local terms energy: -129.327182 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -30.084 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: 9 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -233.540975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.540975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.540975 (E_RNA) where: Base-Base interactions energy: -130.235 where: short stacking energy: -66.165 Base-Backbone interact. energy: -0.709 local terms energy: -102.596231 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -10.184 tors. eta vs tors. theta energy: -8.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -163.863701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.863701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.863701 (E_RNA) where: Base-Base interactions energy: -82.073 where: short stacking energy: -52.394 Base-Backbone interact. energy: -0.818 local terms energy: -80.972591 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -15.767 flat angles P-C4'-P energy: -6.725 tors. eta vs tors. theta energy: -5.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -129.902194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.902194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.902194 (E_RNA) where: Base-Base interactions energy: -63.817 where: short stacking energy: -42.777 Base-Backbone interact. energy: -1.100 local terms energy: -64.985473 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -15.775 flat angles C4'-P-C4' energy: -17.666 flat angles P-C4'-P energy: -13.127 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: 1, replica: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -505.441894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.441894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.441894 (E_RNA) where: Base-Base interactions energy: -353.210 where: short stacking energy: -131.537 Base-Backbone interact. energy: -0.842 local terms energy: -151.389664 where: bonds (distance) C4'-P energy: -32.716 bonds (distance) P-C4' energy: -33.214 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -36.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -473.415012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.415012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.415012 (E_RNA) where: Base-Base interactions energy: -326.377 where: short stacking energy: -135.325 Base-Backbone interact. energy: -0.570 local terms energy: -146.468297 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -34.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -478.829239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.829239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.829239 (E_RNA) where: Base-Base interactions energy: -330.224 where: short stacking energy: -135.888 Base-Backbone interact. energy: 0.741 local terms energy: -149.346701 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -40.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -414.764956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.764956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.764956 (E_RNA) where: Base-Base interactions energy: -277.842 where: short stacking energy: -118.942 Base-Backbone interact. energy: -0.153 local terms energy: -136.769123 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -36.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -426.248645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.248645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.248645 (E_RNA) where: Base-Base interactions energy: -295.622 where: short stacking energy: -124.774 Base-Backbone interact. energy: 2.848 local terms energy: -133.474339 where: bonds (distance) C4'-P energy: -31.025 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -33.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -400.969648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.969648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.969648 (E_RNA) where: Base-Base interactions energy: -278.088 where: short stacking energy: -126.112 Base-Backbone interact. energy: -0.425 local terms energy: -122.457428 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -32.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -345.747138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.747138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.747138 (E_RNA) where: Base-Base interactions energy: -228.871 where: short stacking energy: -95.026 Base-Backbone interact. energy: -0.658 local terms energy: -116.218370 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -25.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -219.898929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.898929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.898929 (E_RNA) where: Base-Base interactions energy: -137.531 where: short stacking energy: -70.723 Base-Backbone interact. energy: -0.844 local terms energy: -81.523373 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -5.899 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: 9, replica: 6 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -176.861876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.861876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.861876 (E_RNA) where: Base-Base interactions energy: -79.513 where: short stacking energy: -54.187 Base-Backbone interact. energy: -1.509 local terms energy: -95.839178 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -32.974 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -9.452 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: 10, replica: 1 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -144.566132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.566132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.566132 (E_RNA) where: Base-Base interactions energy: -52.096 where: short stacking energy: -51.962 Base-Backbone interact. energy: 0.037 local terms energy: -92.506498 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -33.166 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: 2.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -503.363339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.363339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.363339 (E_RNA) where: Base-Base interactions energy: -343.838 where: short stacking energy: -131.953 Base-Backbone interact. energy: -0.977 local terms energy: -158.548011 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -34.778 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -35.933 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: 4 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -469.376812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.376812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.376812 (E_RNA) where: Base-Base interactions energy: -324.252 where: short stacking energy: -138.546 Base-Backbone interact. energy: -0.521 local terms energy: -144.603628 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -44.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -474.552867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.552867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.552867 (E_RNA) where: Base-Base interactions energy: -317.732 where: short stacking energy: -129.305 Base-Backbone interact. energy: -0.417 local terms energy: -156.404309 where: bonds (distance) C4'-P energy: -29.962 bonds (distance) P-C4' energy: -33.415 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -37.484 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: 4, replica: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -398.709753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.709753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.709753 (E_RNA) where: Base-Base interactions energy: -273.966 where: short stacking energy: -117.708 Base-Backbone interact. energy: 0.231 local terms energy: -124.974964 where: bonds (distance) C4'-P energy: -27.740 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -30.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -415.232316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.232316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.232316 (E_RNA) where: Base-Base interactions energy: -285.520 where: short stacking energy: -121.263 Base-Backbone interact. energy: -0.478 local terms energy: -129.234787 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -30.881 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: 6, replica: 5 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -430.799584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.799584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.799584 (E_RNA) where: Base-Base interactions energy: -291.179 where: short stacking energy: -126.769 Base-Backbone interact. energy: -0.156 local terms energy: -139.464997 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -36.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -332.213040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.213040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.213040 (E_RNA) where: Base-Base interactions energy: -209.021 where: short stacking energy: -106.759 Base-Backbone interact. energy: -0.425 local terms energy: -122.767411 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -25.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -217.054135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.054135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.054135 (E_RNA) where: Base-Base interactions energy: -115.420 where: short stacking energy: -60.752 Base-Backbone interact. energy: -0.216 local terms energy: -101.418372 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -10.553 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: 9, replica: 1 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -150.247584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.247584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.247584 (E_RNA) where: Base-Base interactions energy: -60.102 where: short stacking energy: -34.175 Base-Backbone interact. energy: 0.175 local terms energy: -90.320731 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -8.587 tors. eta vs tors. theta energy: -1.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -135.734134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.734134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.734134 (E_RNA) where: Base-Base interactions energy: -52.783 where: short stacking energy: -32.374 Base-Backbone interact. energy: -1.167 local terms energy: -81.783442 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -10.070 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: 1, replica: 8 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -500.567339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.567339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.567339 (E_RNA) where: Base-Base interactions energy: -345.101 where: short stacking energy: -128.414 Base-Backbone interact. energy: -0.023 local terms energy: -155.443391 where: bonds (distance) C4'-P energy: -29.996 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -37.496 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: 3 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -483.143424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.143424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.143424 (E_RNA) where: Base-Base interactions energy: -336.811 where: short stacking energy: -137.005 Base-Backbone interact. energy: -0.383 local terms energy: -145.949956 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -41.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -454.643719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.643719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.643719 (E_RNA) where: Base-Base interactions energy: -324.756 where: short stacking energy: -125.129 Base-Backbone interact. energy: 0.642 local terms energy: -130.529608 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -33.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -435.867732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.867732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.867732 (E_RNA) where: Base-Base interactions energy: -295.745 where: short stacking energy: -125.344 Base-Backbone interact. energy: -0.076 local terms energy: -140.046944 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -32.767 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -38.707 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: 401 Temperature: 1.100000 Total energy: -413.183276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.183276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.183276 (E_RNA) where: Base-Base interactions energy: -271.822 where: short stacking energy: -117.474 Base-Backbone interact. energy: -0.949 local terms energy: -140.412903 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -32.605 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -34.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -410.771344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.771344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.771344 (E_RNA) where: Base-Base interactions energy: -269.355 where: short stacking energy: -123.205 Base-Backbone interact. energy: -0.112 local terms energy: -141.304550 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -41.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -320.486370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.486370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.486370 (E_RNA) where: Base-Base interactions energy: -200.981 where: short stacking energy: -93.735 Base-Backbone interact. energy: -0.449 local terms energy: -119.056342 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -19.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -211.309745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.309745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.309745 (E_RNA) where: Base-Base interactions energy: -121.860 where: short stacking energy: -73.427 Base-Backbone interact. energy: -0.448 local terms energy: -89.002181 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -23.455 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -5.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -139.901083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.901083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.901083 (E_RNA) where: Base-Base interactions energy: -54.224 where: short stacking energy: -37.429 Base-Backbone interact. energy: -0.587 local terms energy: -85.090751 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -17.966 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: 2.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -135.081061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.081061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.081061 (E_RNA) where: Base-Base interactions energy: -43.449 where: short stacking energy: -43.050 Base-Backbone interact. energy: -0.260 local terms energy: -91.372140 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -6.602 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: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -505.143702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.143702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.143702 (E_RNA) where: Base-Base interactions energy: -352.362 where: short stacking energy: -137.883 Base-Backbone interact. energy: -1.554 local terms energy: -151.227708 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -38.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -480.883690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.883690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.883690 (E_RNA) where: Base-Base interactions energy: -319.877 where: short stacking energy: -135.096 Base-Backbone interact. energy: -0.495 local terms energy: -160.511838 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -46.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -459.725289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.725289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.725289 (E_RNA) where: Base-Base interactions energy: -314.465 where: short stacking energy: -135.478 Base-Backbone interact. energy: -0.407 local terms energy: -144.852911 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -35.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -437.933983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.933983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.933983 (E_RNA) where: Base-Base interactions energy: -291.056 where: short stacking energy: -128.664 Base-Backbone interact. energy: -0.676 local terms energy: -146.201843 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -40.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -417.982754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.982754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.982754 (E_RNA) where: Base-Base interactions energy: -283.556 where: short stacking energy: -138.599 Base-Backbone interact. energy: -0.198 local terms energy: -134.229093 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -35.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -348.616639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.616639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.616639 (E_RNA) where: Base-Base interactions energy: -213.244 where: short stacking energy: -101.533 Base-Backbone interact. energy: -0.652 local terms energy: -134.720605 where: bonds (distance) C4'-P energy: -31.738 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -32.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -331.775149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.775149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.775149 (E_RNA) where: Base-Base interactions energy: -215.168 where: short stacking energy: -102.482 Base-Backbone interact. energy: 0.428 local terms energy: -117.035079 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -26.112 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: 9 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -192.669688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.669688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.669688 (E_RNA) where: Base-Base interactions energy: -92.656 where: short stacking energy: -60.528 Base-Backbone interact. energy: -0.921 local terms energy: -99.092667 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -10.103 tors. eta vs tors. theta energy: -5.969 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: 6 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -145.242530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.242530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.242530 (E_RNA) where: Base-Base interactions energy: -76.258 where: short stacking energy: -27.180 Base-Backbone interact. energy: -1.028 local terms energy: -67.956618 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -19.096 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: 10.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -135.331967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.331967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.331967 (E_RNA) where: Base-Base interactions energy: -54.164 where: short stacking energy: -53.655 Base-Backbone interact. energy: -0.139 local terms energy: -81.029414 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -15.851 flat angles P-C4'-P energy: -8.805 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: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -497.743447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.743447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.743447 (E_RNA) where: Base-Base interactions energy: -343.466 where: short stacking energy: -130.644 Base-Backbone interact. energy: -1.622 local terms energy: -152.655451 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -40.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -465.343751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.343751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.343751 (E_RNA) where: Base-Base interactions energy: -325.555 where: short stacking energy: -127.579 Base-Backbone interact. energy: -0.445 local terms energy: -139.344468 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -25.411 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: 3 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -466.991660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.991660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.991660 (E_RNA) where: Base-Base interactions energy: -314.757 where: short stacking energy: -122.638 Base-Backbone interact. energy: -0.419 local terms energy: -151.815252 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -43.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -425.132172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.132172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.132172 (E_RNA) where: Base-Base interactions energy: -271.848 where: short stacking energy: -122.611 Base-Backbone interact. energy: -0.027 local terms energy: -153.257363 where: bonds (distance) C4'-P energy: -30.563 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -28.708 tors. eta vs tors. theta energy: -36.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -418.984880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.984880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.984880 (E_RNA) where: Base-Base interactions energy: -287.371 where: short stacking energy: -114.648 Base-Backbone interact. energy: -0.279 local terms energy: -131.334963 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -33.073 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -24.713 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: 5 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -412.801687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.801687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.801687 (E_RNA) where: Base-Base interactions energy: -283.877 where: short stacking energy: -128.924 Base-Backbone interact. energy: 0.093 local terms energy: -129.017262 where: bonds (distance) C4'-P energy: -14.070 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -32.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -341.437535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.437535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.437535 (E_RNA) where: Base-Base interactions energy: -218.540 where: short stacking energy: -94.792 Base-Backbone interact. energy: -0.655 local terms energy: -122.242714 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -26.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -180.196856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.196856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.196856 (E_RNA) where: Base-Base interactions energy: -78.269 where: short stacking energy: -50.407 Base-Backbone interact. energy: -0.247 local terms energy: -101.681288 where: bonds (distance) C4'-P energy: -32.651 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -3.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -194.260643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.260643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.260643 (E_RNA) where: Base-Base interactions energy: -106.055 where: short stacking energy: -52.772 Base-Backbone interact. energy: -0.350 local terms energy: -87.856390 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -20.909 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -6.257 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: 1 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -145.991773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.991773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.991773 (E_RNA) where: Base-Base interactions energy: -53.813 where: short stacking energy: -41.863 Base-Backbone interact. energy: 0.636 local terms energy: -92.815030 where: bonds (distance) C4'-P energy: -30.533 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -19.318 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -2.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -497.547820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.547820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.547820 (E_RNA) where: Base-Base interactions energy: -342.185 where: short stacking energy: -148.325 Base-Backbone interact. energy: -0.589 local terms energy: -154.773595 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -39.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -464.174308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.174308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.174308 (E_RNA) where: Base-Base interactions energy: -315.737 where: short stacking energy: -123.161 Base-Backbone interact. energy: -0.404 local terms energy: -148.034101 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -33.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -455.373715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.373715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.373715 (E_RNA) where: Base-Base interactions energy: -314.725 where: short stacking energy: -123.633 Base-Backbone interact. energy: -0.929 local terms energy: -139.719257 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -35.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -421.859663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.859663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.859663 (E_RNA) where: Base-Base interactions energy: -283.415 where: short stacking energy: -125.573 Base-Backbone interact. energy: -0.268 local terms energy: -138.176024 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -30.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -418.274726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.274726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.274726 (E_RNA) where: Base-Base interactions energy: -272.798 where: short stacking energy: -122.362 Base-Backbone interact. energy: -0.096 local terms energy: -145.381396 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -33.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -433.163705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.163705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.163705 (E_RNA) where: Base-Base interactions energy: -298.248 where: short stacking energy: -121.687 Base-Backbone interact. energy: -0.115 local terms energy: -134.800645 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -36.739 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: 2 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -344.935354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.935354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.935354 (E_RNA) where: Base-Base interactions energy: -208.199 where: short stacking energy: -100.912 Base-Backbone interact. energy: -1.647 local terms energy: -135.088767 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -25.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -157.982487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.982487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.982487 (E_RNA) where: Base-Base interactions energy: -69.527 where: short stacking energy: -56.653 Base-Backbone interact. energy: -0.809 local terms energy: -87.646752 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -17.398 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: 404 Temperature: 1.300000 Total energy: -185.345733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.345733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.345733 (E_RNA) where: Base-Base interactions energy: -97.917 where: short stacking energy: -51.689 Base-Backbone interact. energy: -0.725 local terms energy: -86.703316 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -17.606 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -2.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -135.088744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.088744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.088744 (E_RNA) where: Base-Base interactions energy: -47.770 where: short stacking energy: -29.307 Base-Backbone interact. energy: -0.326 local terms energy: -86.992813 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -20.926 flat angles P-C4'-P energy: -14.699 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: 8 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -492.876788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.876788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.876788 (E_RNA) where: Base-Base interactions energy: -333.611 where: short stacking energy: -140.233 Base-Backbone interact. energy: -0.354 local terms energy: -158.911852 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -31.163 flat angles C4'-P-C4' energy: -36.128 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -42.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -454.714237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.714237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.714237 (E_RNA) where: Base-Base interactions energy: -304.198 where: short stacking energy: -125.366 Base-Backbone interact. energy: -0.549 local terms energy: -149.966772 where: bonds (distance) C4'-P energy: -31.633 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -41.776 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: 4 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -439.190866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.190866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.190866 (E_RNA) where: Base-Base interactions energy: -310.635 where: short stacking energy: -117.731 Base-Backbone interact. energy: -0.430 local terms energy: -128.125795 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -30.833 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: 7 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -410.401252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.401252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.401252 (E_RNA) where: Base-Base interactions energy: -276.078 where: short stacking energy: -118.670 Base-Backbone interact. energy: -0.188 local terms energy: -134.135047 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -29.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -423.360201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.360201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.360201 (E_RNA) where: Base-Base interactions energy: -283.338 where: short stacking energy: -127.347 Base-Backbone interact. energy: 1.125 local terms energy: -141.147520 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -40.561 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: 6, replica: 10 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -409.437272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.437272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.437272 (E_RNA) where: Base-Base interactions energy: -280.221 where: short stacking energy: -114.929 Base-Backbone interact. energy: 0.420 local terms energy: -129.636437 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -31.031 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -33.102 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: 405 Temperature: 1.200000 Total energy: -386.284969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.284969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.284969 (E_RNA) where: Base-Base interactions energy: -261.569 where: short stacking energy: -103.920 Base-Backbone interact. energy: -1.061 local terms energy: -123.654561 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -26.627 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: 9 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -233.301701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.301701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.301701 (E_RNA) where: Base-Base interactions energy: -134.647 where: short stacking energy: -64.663 Base-Backbone interact. energy: 1.198 local terms energy: -99.852956 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -11.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -152.925131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.925131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.925131 (E_RNA) where: Base-Base interactions energy: -80.395 where: short stacking energy: -49.732 Base-Backbone interact. energy: -0.277 local terms energy: -72.253026 where: bonds (distance) C4'-P energy: -29.884 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -18.813 flat angles P-C4'-P energy: -9.590 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: 10, replica: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -131.824459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.824459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.824459 (E_RNA) where: Base-Base interactions energy: -47.046 where: short stacking energy: -43.558 Base-Backbone interact. energy: -0.374 local terms energy: -84.404331 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: 4.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -491.532347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.532347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.532347 (E_RNA) where: Base-Base interactions energy: -336.008 where: short stacking energy: -136.897 Base-Backbone interact. energy: -0.320 local terms energy: -155.203433 where: bonds (distance) C4'-P energy: -30.865 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -39.918 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: 3 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -468.722177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.722177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.722177 (E_RNA) where: Base-Base interactions energy: -310.654 where: short stacking energy: -123.519 Base-Backbone interact. energy: -1.352 local terms energy: -156.716803 where: bonds (distance) C4'-P energy: -34.508 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -40.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -445.186660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.186660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.186660 (E_RNA) where: Base-Base interactions energy: -292.003 where: short stacking energy: -119.750 Base-Backbone interact. energy: -1.703 local terms energy: -151.480326 where: bonds (distance) C4'-P energy: -30.704 bonds (distance) P-C4' energy: -31.870 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -36.624 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: 7 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -420.016131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.016131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.016131 (E_RNA) where: Base-Base interactions energy: -285.594 where: short stacking energy: -125.303 Base-Backbone interact. energy: 0.447 local terms energy: -134.868345 where: bonds (distance) C4'-P energy: -29.288 bonds (distance) P-C4' energy: -33.946 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -28.786 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: 5, replica: 10 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -411.398483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.398483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.398483 (E_RNA) where: Base-Base interactions energy: -274.431 where: short stacking energy: -119.031 Base-Backbone interact. energy: -0.013 local terms energy: -136.954480 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -37.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -411.732692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.732692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.732692 (E_RNA) where: Base-Base interactions energy: -263.422 where: short stacking energy: -114.513 Base-Backbone interact. energy: -0.277 local terms energy: -148.032903 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -32.313 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -33.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -337.177718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.177718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.177718 (E_RNA) where: Base-Base interactions energy: -211.997 where: short stacking energy: -95.600 Base-Backbone interact. energy: 0.229 local terms energy: -125.410183 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -28.114 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: 8, replica: 9 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -219.808761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.808761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.808761 (E_RNA) where: Base-Base interactions energy: -115.656 where: short stacking energy: -58.322 Base-Backbone interact. energy: -0.140 local terms energy: -104.012906 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -7.785 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: 6 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -214.113577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.113577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.113577 (E_RNA) where: Base-Base interactions energy: -120.605 where: short stacking energy: -56.235 Base-Backbone interact. energy: 5.487 local terms energy: -98.995514 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -2.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -137.031073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.031073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.031073 (E_RNA) where: Base-Base interactions energy: -56.716 where: short stacking energy: -43.009 Base-Backbone interact. energy: -0.434 local terms energy: -79.881196 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -33.458 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -2.897 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: 1, replica: 8 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -481.860290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.860290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.860290 (E_RNA) where: Base-Base interactions energy: -325.673 where: short stacking energy: -134.197 Base-Backbone interact. energy: 0.987 local terms energy: -157.173750 where: bonds (distance) C4'-P energy: -32.454 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -39.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -472.517658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.517658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.517658 (E_RNA) where: Base-Base interactions energy: -319.818 where: short stacking energy: -128.321 Base-Backbone interact. energy: 0.287 local terms energy: -152.987085 where: bonds (distance) C4'-P energy: -31.904 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -35.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -444.242021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.242021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.242021 (E_RNA) where: Base-Base interactions energy: -298.139 where: short stacking energy: -112.374 Base-Backbone interact. energy: -1.787 local terms energy: -144.315963 where: bonds (distance) C4'-P energy: -33.436 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -28.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -442.033722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.033722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.033722 (E_RNA) where: Base-Base interactions energy: -296.676 where: short stacking energy: -138.847 Base-Backbone interact. energy: -0.384 local terms energy: -144.973919 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -40.423 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: 7 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -404.114637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.114637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.114637 (E_RNA) where: Base-Base interactions energy: -284.284 where: short stacking energy: -122.909 Base-Backbone interact. energy: 0.203 local terms energy: -120.033545 where: bonds (distance) C4'-P energy: -11.318 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -32.833 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: 6, replica: 5 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -415.869630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.869630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.869630 (E_RNA) where: Base-Base interactions energy: -283.435 where: short stacking energy: -126.465 Base-Backbone interact. energy: -0.471 local terms energy: -131.964005 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -39.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -312.953132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.953132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.953132 (E_RNA) where: Base-Base interactions energy: -198.409 where: short stacking energy: -92.324 Base-Backbone interact. energy: 0.257 local terms energy: -114.801138 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -17.127 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: 8, replica: 6 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -258.189158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.189158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.189158 (E_RNA) where: Base-Base interactions energy: -147.442 where: short stacking energy: -65.820 Base-Backbone interact. energy: -0.318 local terms energy: -110.428404 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -32.675 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -15.845 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: 9, replica: 9 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -227.402998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.402998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.402998 (E_RNA) where: Base-Base interactions energy: -118.210 where: short stacking energy: -66.840 Base-Backbone interact. energy: -1.035 local terms energy: -108.157181 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -7.070 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: 1 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -134.357357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.357357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.357357 (E_RNA) where: Base-Base interactions energy: -46.062 where: short stacking energy: -43.235 Base-Backbone interact. energy: -0.767 local terms energy: -87.528083 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -15.563 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: 1, replica: 8 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -487.324338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.324338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.324338 (E_RNA) where: Base-Base interactions energy: -333.226 where: short stacking energy: -137.695 Base-Backbone interact. energy: -0.789 local terms energy: -153.309389 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -42.119 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: 3 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -482.576360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.576360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.576360 (E_RNA) where: Base-Base interactions energy: -328.253 where: short stacking energy: -139.318 Base-Backbone interact. energy: -0.164 local terms energy: -154.158668 where: bonds (distance) C4'-P energy: -30.132 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -40.254 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: 3, replica: 4 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -455.126254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.126254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.126254 (E_RNA) where: Base-Base interactions energy: -308.494 where: short stacking energy: -120.392 Base-Backbone interact. energy: -0.653 local terms energy: -145.978467 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -34.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -446.728293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.728293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.728293 (E_RNA) where: Base-Base interactions energy: -304.450 where: short stacking energy: -134.691 Base-Backbone interact. energy: -0.235 local terms energy: -142.044219 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -37.630 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: 5, replica: 5 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -435.493856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.493856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.493856 (E_RNA) where: Base-Base interactions energy: -296.334 where: short stacking energy: -141.269 Base-Backbone interact. energy: -0.712 local terms energy: -138.447722 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -32.835 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -40.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -406.747482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.747482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.747482 (E_RNA) where: Base-Base interactions energy: -266.790 where: short stacking energy: -117.061 Base-Backbone interact. energy: -0.096 local terms energy: -139.861754 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -33.002 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -33.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -271.863343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.863343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.863343 (E_RNA) where: Base-Base interactions energy: -170.731 where: short stacking energy: -84.664 Base-Backbone interact. energy: -0.218 local terms energy: -100.914689 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -19.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -328.832777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.832777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.832777 (E_RNA) where: Base-Base interactions energy: -217.293 where: short stacking energy: -88.361 Base-Backbone interact. energy: 2.091 local terms energy: -113.631187 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -25.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -198.339803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.339803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.339803 (E_RNA) where: Base-Base interactions energy: -94.196 where: short stacking energy: -53.753 Base-Backbone interact. energy: -0.108 local terms energy: -104.035551 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -32.876 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: 1.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -138.520143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.520143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.520143 (E_RNA) where: Base-Base interactions energy: -56.715 where: short stacking energy: -49.741 Base-Backbone interact. energy: -0.579 local terms energy: -81.225653 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -19.805 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: 0.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -496.852993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.852993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.852993 (E_RNA) where: Base-Base interactions energy: -341.187 where: short stacking energy: -146.418 Base-Backbone interact. energy: 2.519 local terms energy: -158.184953 where: bonds (distance) C4'-P energy: -32.948 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -41.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -464.775688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.775688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.775688 (E_RNA) where: Base-Base interactions energy: -319.314 where: short stacking energy: -134.542 Base-Backbone interact. energy: -0.033 local terms energy: -145.428067 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -36.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -451.795432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.795432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.795432 (E_RNA) where: Base-Base interactions energy: -309.154 where: short stacking energy: -126.527 Base-Backbone interact. energy: -0.631 local terms energy: -142.010280 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -35.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -417.637473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.637473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.637473 (E_RNA) where: Base-Base interactions energy: -269.806 where: short stacking energy: -122.185 Base-Backbone interact. energy: -1.257 local terms energy: -146.574518 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -34.517 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -39.834 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: 10 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -438.670882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.670882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.670882 (E_RNA) where: Base-Base interactions energy: -298.450 where: short stacking energy: -133.670 Base-Backbone interact. energy: 1.607 local terms energy: -141.827619 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -41.936 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: 7 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -404.534646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.534646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.534646 (E_RNA) where: Base-Base interactions energy: -267.439 where: short stacking energy: -113.097 Base-Backbone interact. energy: -0.882 local terms energy: -136.214188 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -31.721 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: 6 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -314.444395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.444395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.444395 (E_RNA) where: Base-Base interactions energy: -194.730 where: short stacking energy: -96.354 Base-Backbone interact. energy: -0.204 local terms energy: -119.509933 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -19.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -356.820368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.820368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.820368 (E_RNA) where: Base-Base interactions energy: -237.960 where: short stacking energy: -96.311 Base-Backbone interact. energy: 1.737 local terms energy: -120.596938 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -22.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -213.105604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.105604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.105604 (E_RNA) where: Base-Base interactions energy: -115.508 where: short stacking energy: -70.711 Base-Backbone interact. energy: -0.561 local terms energy: -97.036977 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -16.207 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: 10, replica: 1 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -147.344683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.344683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.344683 (E_RNA) where: Base-Base interactions energy: -57.031 where: short stacking energy: -50.947 Base-Backbone interact. energy: 0.906 local terms energy: -91.219820 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -19.044 flat angles P-C4'-P energy: -13.101 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: 1, replica: 8 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -495.571654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.571654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.571654 (E_RNA) where: Base-Base interactions energy: -334.999 where: short stacking energy: -142.600 Base-Backbone interact. energy: -0.576 local terms energy: -159.996292 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -35.145 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -40.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -481.098189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.098189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.098189 (E_RNA) where: Base-Base interactions energy: -328.634 where: short stacking energy: -137.341 Base-Backbone interact. energy: -0.457 local terms energy: -152.006978 where: bonds (distance) C4'-P energy: -32.748 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -40.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -457.328157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.328157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.328157 (E_RNA) where: Base-Base interactions energy: -304.837 where: short stacking energy: -131.743 Base-Backbone interact. energy: 0.732 local terms energy: -153.223530 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -38.302 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: 5 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -453.723104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.723104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.723104 (E_RNA) where: Base-Base interactions energy: -308.392 where: short stacking energy: -134.434 Base-Backbone interact. energy: -0.131 local terms energy: -145.200740 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -40.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -393.078491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.078491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.078491 (E_RNA) where: Base-Base interactions energy: -254.734 where: short stacking energy: -124.966 Base-Backbone interact. energy: -0.297 local terms energy: -138.046721 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -35.915 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: 6, replica: 10 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -423.000333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.000333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.000333 (E_RNA) where: Base-Base interactions energy: -282.505 where: short stacking energy: -121.346 Base-Backbone interact. energy: -0.607 local terms energy: -139.888705 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -33.578 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -36.610 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: 410 Temperature: 1.200000 Total energy: -389.731061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.731061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.731061 (E_RNA) where: Base-Base interactions energy: -260.782 where: short stacking energy: -113.541 Base-Backbone interact. energy: 2.749 local terms energy: -131.697684 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -34.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -307.651690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.651690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.651690 (E_RNA) where: Base-Base interactions energy: -186.158 where: short stacking energy: -83.291 Base-Backbone interact. energy: -0.086 local terms energy: -121.407136 where: bonds (distance) C4'-P energy: -30.070 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -25.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -230.487835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.487835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.487835 (E_RNA) where: Base-Base interactions energy: -128.511 where: short stacking energy: -64.823 Base-Backbone interact. energy: -0.260 local terms energy: -101.717108 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -9.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -128.939245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.939245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.939245 (E_RNA) where: Base-Base interactions energy: -50.581 where: short stacking energy: -47.293 Base-Backbone interact. energy: -0.371 local terms energy: -77.987499 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -3.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -496.182932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.182932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.182932 (E_RNA) where: Base-Base interactions energy: -333.518 where: short stacking energy: -144.323 Base-Backbone interact. energy: -0.385 local terms energy: -162.279918 where: bonds (distance) C4'-P energy: -29.437 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -37.161 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -45.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -475.728630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.728630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.728630 (E_RNA) where: Base-Base interactions energy: -320.612 where: short stacking energy: -144.987 Base-Backbone interact. energy: -0.280 local terms energy: -154.836520 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -46.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -467.779120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.779120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.779120 (E_RNA) where: Base-Base interactions energy: -321.332 where: short stacking energy: -137.694 Base-Backbone interact. energy: 0.637 local terms energy: -147.083678 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -35.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -453.883620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.883620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.883620 (E_RNA) where: Base-Base interactions energy: -310.444 where: short stacking energy: -125.150 Base-Backbone interact. energy: -0.378 local terms energy: -143.062266 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -38.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -407.690838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.690838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.690838 (E_RNA) where: Base-Base interactions energy: -274.383 where: short stacking energy: -137.494 Base-Backbone interact. energy: -0.546 local terms energy: -132.762269 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -39.180 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: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -422.019420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.019420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.019420 (E_RNA) where: Base-Base interactions energy: -289.586 where: short stacking energy: -126.534 Base-Backbone interact. energy: -0.049 local terms energy: -132.384049 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -39.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -400.792768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.792768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.792768 (E_RNA) where: Base-Base interactions energy: -267.420 where: short stacking energy: -115.032 Base-Backbone interact. energy: 0.542 local terms energy: -133.915423 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -34.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -323.494544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.494544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.494544 (E_RNA) where: Base-Base interactions energy: -203.749 where: short stacking energy: -100.022 Base-Backbone interact. energy: -0.678 local terms energy: -119.068286 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -22.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -229.794273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.794273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.794273 (E_RNA) where: Base-Base interactions energy: -128.573 where: short stacking energy: -64.493 Base-Backbone interact. energy: -1.393 local terms energy: -99.828822 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -23.700 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -11.882 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: 1 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -128.845480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.845480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.845480 (E_RNA) where: Base-Base interactions energy: -43.837 where: short stacking energy: -36.179 Base-Backbone interact. energy: 0.100 local terms energy: -85.109103 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -19.604 flat angles P-C4'-P energy: -10.065 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: 8 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -494.136497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.136497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.136497 (E_RNA) where: Base-Base interactions energy: -340.335 where: short stacking energy: -139.708 Base-Backbone interact. energy: -1.760 local terms energy: -152.042004 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -39.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -468.283403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.283403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.283403 (E_RNA) where: Base-Base interactions energy: -310.723 where: short stacking energy: -124.132 Base-Backbone interact. energy: -1.015 local terms energy: -156.545047 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -40.132 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: 5 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -455.815036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.815036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.815036 (E_RNA) where: Base-Base interactions energy: -308.508 where: short stacking energy: -133.848 Base-Backbone interact. energy: -0.445 local terms energy: -146.861238 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -41.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -446.794822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.794822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.794822 (E_RNA) where: Base-Base interactions energy: -298.262 where: short stacking energy: -129.967 Base-Backbone interact. energy: -1.679 local terms energy: -146.853536 where: bonds (distance) C4'-P energy: -32.697 bonds (distance) P-C4' energy: -32.193 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -36.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -442.641176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.641176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.641176 (E_RNA) where: Base-Base interactions energy: -302.773 where: short stacking energy: -135.289 Base-Backbone interact. energy: -0.741 local terms energy: -139.126521 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -33.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -412.998366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.998366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.998366 (E_RNA) where: Base-Base interactions energy: -270.410 where: short stacking energy: -136.364 Base-Backbone interact. energy: -0.912 local terms energy: -141.675583 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -42.335 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: 6 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -322.129964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.129964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.129964 (E_RNA) where: Base-Base interactions energy: -204.853 where: short stacking energy: -94.978 Base-Backbone interact. energy: -0.084 local terms energy: -117.192971 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -27.191 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: 2 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -341.616894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.616894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.616894 (E_RNA) where: Base-Base interactions energy: -217.338 where: short stacking energy: -92.813 Base-Backbone interact. energy: -0.434 local terms energy: -123.844647 where: bonds (distance) C4'-P energy: -31.043 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -24.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -237.387149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.387149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.387149 (E_RNA) where: Base-Base interactions energy: -135.690 where: short stacking energy: -74.922 Base-Backbone interact. energy: 0.284 local terms energy: -101.980665 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -14.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -143.590970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.590970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.590970 (E_RNA) where: Base-Base interactions energy: -54.373 where: short stacking energy: -39.448 Base-Backbone interact. energy: -0.705 local terms energy: -88.512986 where: bonds (distance) C4'-P energy: -29.818 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -17.012 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: 1, replica: 8 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -497.632883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.632883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.632883 (E_RNA) where: Base-Base interactions energy: -340.544 where: short stacking energy: -129.608 Base-Backbone interact. energy: -0.335 local terms energy: -156.753832 where: bonds (distance) C4'-P energy: -31.205 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -41.362 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: 3 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -463.865242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.865242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.865242 (E_RNA) where: Base-Base interactions energy: -315.957 where: short stacking energy: -139.906 Base-Backbone interact. energy: -0.710 local terms energy: -147.197855 where: bonds (distance) C4'-P energy: -31.813 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -35.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -449.939659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.939659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.939659 (E_RNA) where: Base-Base interactions energy: -289.985 where: short stacking energy: -125.426 Base-Backbone interact. energy: 0.675 local terms energy: -160.629172 where: bonds (distance) C4'-P energy: -32.673 bonds (distance) P-C4' energy: -34.822 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -34.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -444.149694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.149694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.149694 (E_RNA) where: Base-Base interactions energy: -293.593 where: short stacking energy: -136.701 Base-Backbone interact. energy: -0.095 local terms energy: -150.462533 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -38.971 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: 4 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -408.530485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.530485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.530485 (E_RNA) where: Base-Base interactions energy: -268.806 where: short stacking energy: -109.426 Base-Backbone interact. energy: -2.784 local terms energy: -136.940783 where: bonds (distance) C4'-P energy: -32.783 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -31.010 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: 6, replica: 7 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -401.317016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.317016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.317016 (E_RNA) where: Base-Base interactions energy: -262.915 where: short stacking energy: -115.632 Base-Backbone interact. energy: -0.041 local terms energy: -138.361172 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -38.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -342.155326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.155326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.155326 (E_RNA) where: Base-Base interactions energy: -211.107 where: short stacking energy: -102.602 Base-Backbone interact. energy: -0.481 local terms energy: -130.567939 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -24.586 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: 8, replica: 2 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -301.846070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.846070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.846070 (E_RNA) where: Base-Base interactions energy: -183.440 where: short stacking energy: -81.928 Base-Backbone interact. energy: 1.033 local terms energy: -119.439582 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -19.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -244.457482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.457482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.457482 (E_RNA) where: Base-Base interactions energy: -146.226 where: short stacking energy: -69.861 Base-Backbone interact. energy: 0.217 local terms energy: -98.447995 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -8.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -141.949844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.949844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.949844 (E_RNA) where: Base-Base interactions energy: -47.602 where: short stacking energy: -47.316 Base-Backbone interact. energy: 0.933 local terms energy: -95.281573 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -32.911 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -4.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -479.316168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.316168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.316168 (E_RNA) where: Base-Base interactions energy: -330.069 where: short stacking energy: -138.507 Base-Backbone interact. energy: -0.449 local terms energy: -148.798908 where: bonds (distance) C4'-P energy: -30.799 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -40.520 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: 8 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -478.631976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.631976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.631976 (E_RNA) where: Base-Base interactions energy: -332.980 where: short stacking energy: -134.323 Base-Backbone interact. energy: 1.668 local terms energy: -147.319979 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -33.524 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -34.348 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: 5 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -459.374971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.374971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.374971 (E_RNA) where: Base-Base interactions energy: -316.981 where: short stacking energy: -118.400 Base-Backbone interact. energy: -0.217 local terms energy: -142.176918 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -32.504 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: 10 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -447.057240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.057240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.057240 (E_RNA) where: Base-Base interactions energy: -297.887 where: short stacking energy: -129.385 Base-Backbone interact. energy: -0.168 local terms energy: -149.001453 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -35.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -416.986465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.986465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.986465 (E_RNA) where: Base-Base interactions energy: -266.525 where: short stacking energy: -126.103 Base-Backbone interact. energy: -0.587 local terms energy: -149.874136 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -34.912 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: 7 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -366.215141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.215141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.215141 (E_RNA) where: Base-Base interactions energy: -241.323 where: short stacking energy: -94.038 Base-Backbone interact. energy: -0.803 local terms energy: -124.089603 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -20.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -316.761801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.761801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.761801 (E_RNA) where: Base-Base interactions energy: -206.424 where: short stacking energy: -95.692 Base-Backbone interact. energy: -0.219 local terms energy: -110.119070 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -15.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -303.497157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.497157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.497157 (E_RNA) where: Base-Base interactions energy: -179.875 where: short stacking energy: -82.686 Base-Backbone interact. energy: -0.245 local terms energy: -123.377368 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -21.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -259.105180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.105180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.105180 (E_RNA) where: Base-Base interactions energy: -163.356 where: short stacking energy: -87.382 Base-Backbone interact. energy: 0.968 local terms energy: -96.717711 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -13.077 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: 10, replica: 1 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -136.693726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.693726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.693726 (E_RNA) where: Base-Base interactions energy: -54.230 where: short stacking energy: -23.664 Base-Backbone interact. energy: -1.850 local terms energy: -80.613480 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: 6.842 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: 415 Temperature: 0.900000 Total energy: -495.850125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.850125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.850125 (E_RNA) where: Base-Base interactions energy: -334.172 where: short stacking energy: -141.083 Base-Backbone interact. energy: -1.426 local terms energy: -160.252300 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -41.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -466.208757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.208757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.208757 (E_RNA) where: Base-Base interactions energy: -315.189 where: short stacking energy: -125.094 Base-Backbone interact. energy: -0.646 local terms energy: -150.373928 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -37.939 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: 8 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -481.518266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.518266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.518266 (E_RNA) where: Base-Base interactions energy: -331.231 where: short stacking energy: -142.464 Base-Backbone interact. energy: -0.794 local terms energy: -149.493427 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -44.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -446.671748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.671748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.671748 (E_RNA) where: Base-Base interactions energy: -307.126 where: short stacking energy: -131.619 Base-Backbone interact. energy: -0.090 local terms energy: -139.455882 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -38.978 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: 4 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -429.346040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.346040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.346040 (E_RNA) where: Base-Base interactions energy: -273.323 where: short stacking energy: -124.027 Base-Backbone interact. energy: -0.213 local terms energy: -155.809612 where: bonds (distance) C4'-P energy: -32.807 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -38.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -397.278342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.278342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.278342 (E_RNA) where: Base-Base interactions energy: -249.097 where: short stacking energy: -118.855 Base-Backbone interact. energy: -0.389 local terms energy: -147.792500 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -38.253 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: 2 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -316.390248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.390248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.390248 (E_RNA) where: Base-Base interactions energy: -198.033 where: short stacking energy: -95.761 Base-Backbone interact. energy: -0.554 local terms energy: -117.803299 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -22.746 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: 6 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -298.350907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.350907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.350907 (E_RNA) where: Base-Base interactions energy: -180.846 where: short stacking energy: -83.626 Base-Backbone interact. energy: -1.420 local terms energy: -116.084044 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -22.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -178.140295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.140295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.140295 (E_RNA) where: Base-Base interactions energy: -78.492 where: short stacking energy: -51.171 Base-Backbone interact. energy: 0.733 local terms energy: -100.381419 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -21.935 flat angles P-C4'-P energy: -22.949 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: 10, replica: 1 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -132.126924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.126924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.126924 (E_RNA) where: Base-Base interactions energy: -41.291 where: short stacking energy: -39.771 Base-Backbone interact. energy: -0.296 local terms energy: -90.540377 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -12.727 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -5.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -477.874816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.874816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.874816 (E_RNA) where: Base-Base interactions energy: -318.922 where: short stacking energy: -140.252 Base-Backbone interact. energy: 1.961 local terms energy: -160.914066 where: bonds (distance) C4'-P energy: -33.988 bonds (distance) P-C4' energy: -32.010 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -38.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -470.443153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.443153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.443153 (E_RNA) where: Base-Base interactions energy: -315.529 where: short stacking energy: -140.403 Base-Backbone interact. energy: -0.103 local terms energy: -154.810923 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -43.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -477.444979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.444979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.444979 (E_RNA) where: Base-Base interactions energy: -329.626 where: short stacking energy: -145.274 Base-Backbone interact. energy: -0.242 local terms energy: -147.576713 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -44.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -449.525829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.525829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.525829 (E_RNA) where: Base-Base interactions energy: -305.554 where: short stacking energy: -129.927 Base-Backbone interact. energy: 0.230 local terms energy: -144.202409 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -32.798 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -37.084 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: 4 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -422.208011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.208011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.208011 (E_RNA) where: Base-Base interactions energy: -287.521 where: short stacking energy: -116.528 Base-Backbone interact. energy: -0.745 local terms energy: -133.941972 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -31.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -387.507190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.507190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.507190 (E_RNA) where: Base-Base interactions energy: -247.205 where: short stacking energy: -112.844 Base-Backbone interact. energy: -0.237 local terms energy: -140.065871 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -37.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -332.801209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.801209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.801209 (E_RNA) where: Base-Base interactions energy: -208.988 where: short stacking energy: -88.772 Base-Backbone interact. energy: -0.271 local terms energy: -123.541629 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -31.199 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: 6 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -318.654154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.654154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.654154 (E_RNA) where: Base-Base interactions energy: -199.848 where: short stacking energy: -97.139 Base-Backbone interact. energy: -0.096 local terms energy: -118.709734 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -21.065 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: 1 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -139.724573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.724573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.724573 (E_RNA) where: Base-Base interactions energy: -50.013 where: short stacking energy: -49.815 Base-Backbone interact. energy: -0.265 local terms energy: -89.446813 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -7.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -136.217714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.217714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.217714 (E_RNA) where: Base-Base interactions energy: -52.919 where: short stacking energy: -50.044 Base-Backbone interact. energy: -1.683 local terms energy: -81.616091 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -14.361 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: 0.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -485.799551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.799551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.799551 (E_RNA) where: Base-Base interactions energy: -330.542 where: short stacking energy: -135.489 Base-Backbone interact. energy: -0.559 local terms energy: -154.698028 where: bonds (distance) C4'-P energy: -29.519 bonds (distance) P-C4' energy: -34.371 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -43.281 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: 5 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -468.600351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.600351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.600351 (E_RNA) where: Base-Base interactions energy: -320.532 where: short stacking energy: -134.706 Base-Backbone interact. energy: -0.100 local terms energy: -147.969157 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -38.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -463.935631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.935631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.935631 (E_RNA) where: Base-Base interactions energy: -332.483 where: short stacking energy: -125.101 Base-Backbone interact. energy: -1.042 local terms energy: -130.410288 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -30.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -443.677667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.677667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.677667 (E_RNA) where: Base-Base interactions energy: -296.423 where: short stacking energy: -130.861 Base-Backbone interact. energy: 0.767 local terms energy: -148.021815 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -36.400 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -41.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -418.204285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.204285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.204285 (E_RNA) where: Base-Base interactions energy: -283.501 where: short stacking energy: -123.611 Base-Backbone interact. energy: -0.086 local terms energy: -134.617778 where: bonds (distance) C4'-P energy: -32.085 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -31.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -401.032860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.032860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.032860 (E_RNA) where: Base-Base interactions energy: -260.548 where: short stacking energy: -110.120 Base-Backbone interact. energy: -0.430 local terms energy: -140.055575 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -39.370 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: 417 Temperature: 1.200000 Total energy: -343.491942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.491942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.491942 (E_RNA) where: Base-Base interactions energy: -228.837 where: short stacking energy: -104.550 Base-Backbone interact. energy: -0.119 local terms energy: -114.535899 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -22.278 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -30.698 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: 6 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -305.980180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.980180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.980180 (E_RNA) where: Base-Base interactions energy: -187.592 where: short stacking energy: -92.715 Base-Backbone interact. energy: -0.569 local terms energy: -117.819459 where: bonds (distance) C4'-P energy: -29.922 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -19.590 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: 9, replica: 1 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -136.491809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.491809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.491809 (E_RNA) where: Base-Base interactions energy: -53.119 where: short stacking energy: -48.723 Base-Backbone interact. energy: 1.353 local terms energy: -84.725954 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: 4.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -145.537776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.537776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.537776 (E_RNA) where: Base-Base interactions energy: -55.996 where: short stacking energy: -35.457 Base-Backbone interact. energy: 0.664 local terms energy: -90.205498 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: 0.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -485.124540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.124540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.124540 (E_RNA) where: Base-Base interactions energy: -327.676 where: short stacking energy: -138.109 Base-Backbone interact. energy: -0.574 local terms energy: -156.874868 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -45.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -467.563800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.563800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.563800 (E_RNA) where: Base-Base interactions energy: -311.847 where: short stacking energy: -134.286 Base-Backbone interact. energy: -0.279 local terms energy: -155.438349 where: bonds (distance) C4'-P energy: -30.866 bonds (distance) P-C4' energy: -33.311 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -40.439 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: 10 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -460.458630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.458630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.458630 (E_RNA) where: Base-Base interactions energy: -314.220 where: short stacking energy: -130.922 Base-Backbone interact. energy: -0.917 local terms energy: -145.321105 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -37.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -471.137309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.137309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.137309 (E_RNA) where: Base-Base interactions energy: -317.554 where: short stacking energy: -135.036 Base-Backbone interact. energy: 1.621 local terms energy: -155.203902 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -36.062 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -38.972 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: 7 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -424.345895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.345895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.345895 (E_RNA) where: Base-Base interactions energy: -277.821 where: short stacking energy: -126.191 Base-Backbone interact. energy: -0.301 local terms energy: -146.224202 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -36.688 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: 4 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -425.665942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.665942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.665942 (E_RNA) where: Base-Base interactions energy: -285.862 where: short stacking energy: -123.831 Base-Backbone interact. energy: 1.026 local terms energy: -140.830281 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -37.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -336.903447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.903447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.903447 (E_RNA) where: Base-Base interactions energy: -202.737 where: short stacking energy: -100.768 Base-Backbone interact. energy: -0.209 local terms energy: -133.957427 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -28.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -322.510287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.510287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.510287 (E_RNA) where: Base-Base interactions energy: -199.950 where: short stacking energy: -98.776 Base-Backbone interact. energy: -0.006 local terms energy: -122.553924 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -27.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -141.491962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.491962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.491962 (E_RNA) where: Base-Base interactions energy: -57.185 where: short stacking energy: -46.188 Base-Backbone interact. energy: 2.390 local terms energy: -86.696885 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -22.656 flat angles P-C4'-P energy: -10.412 tors. eta vs tors. theta energy: -6.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -140.567971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.567971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.567971 (E_RNA) where: Base-Base interactions energy: -46.455 where: short stacking energy: -33.643 Base-Backbone interact. energy: -0.392 local terms energy: -93.720103 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -15.705 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: 419 Temperature: 0.900000 Total energy: -470.038272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.038272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.038272 (E_RNA) where: Base-Base interactions energy: -312.327 where: short stacking energy: -146.130 Base-Backbone interact. energy: 0.741 local terms energy: -158.451490 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -40.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -472.849812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.849812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.849812 (E_RNA) where: Base-Base interactions energy: -318.933 where: short stacking energy: -134.484 Base-Backbone interact. energy: -0.111 local terms energy: -153.805901 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -33.909 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -42.286 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: 419 Temperature: 1.000000 Total energy: -466.443315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.443315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.443315 (E_RNA) where: Base-Base interactions energy: -324.131 where: short stacking energy: -138.708 Base-Backbone interact. energy: 2.984 local terms energy: -145.296346 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -41.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -448.140050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.140050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.140050 (E_RNA) where: Base-Base interactions energy: -311.229 where: short stacking energy: -128.458 Base-Backbone interact. energy: 0.035 local terms energy: -136.946288 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -35.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -409.407384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.407384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.407384 (E_RNA) where: Base-Base interactions energy: -266.512 where: short stacking energy: -119.523 Base-Backbone interact. energy: 0.662 local terms energy: -143.556913 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -34.231 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: 4 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -425.998332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.998332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.998332 (E_RNA) where: Base-Base interactions energy: -296.215 where: short stacking energy: -112.938 Base-Backbone interact. energy: -1.705 local terms energy: -128.078275 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -29.378 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: 2 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -309.191772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.191772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.191772 (E_RNA) where: Base-Base interactions energy: -184.937 where: short stacking energy: -100.656 Base-Backbone interact. energy: 0.222 local terms energy: -124.477392 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -24.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -293.701285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.701285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.701285 (E_RNA) where: Base-Base interactions energy: -180.087 where: short stacking energy: -82.232 Base-Backbone interact. energy: 3.051 local terms energy: -116.664604 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -24.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -137.636870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.636870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.636870 (E_RNA) where: Base-Base interactions energy: -50.741 where: short stacking energy: -39.701 Base-Backbone interact. energy: -0.393 local terms energy: -86.502661 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -18.543 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: 0.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -139.227993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.227993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.227993 (E_RNA) where: Base-Base interactions energy: -54.154 where: short stacking energy: -32.098 Base-Backbone interact. energy: 0.835 local terms energy: -85.909247 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -14.028 flat angles P-C4'-P energy: -13.319 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: 1, replica: 3 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -492.349046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.349046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.349046 (E_RNA) where: Base-Base interactions energy: -337.133 where: short stacking energy: -145.231 Base-Backbone interact. energy: -1.305 local terms energy: -153.910808 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -43.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -489.448624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.448624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.448624 (E_RNA) where: Base-Base interactions energy: -338.265 where: short stacking energy: -145.254 Base-Backbone interact. energy: -0.124 local terms energy: -151.059610 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -46.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -452.628400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.628400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.628400 (E_RNA) where: Base-Base interactions energy: -312.217 where: short stacking energy: -127.814 Base-Backbone interact. energy: -2.273 local terms energy: -138.138267 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -35.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -458.924401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.924401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.924401 (E_RNA) where: Base-Base interactions energy: -304.875 where: short stacking energy: -125.772 Base-Backbone interact. energy: -1.049 local terms energy: -153.000158 where: bonds (distance) C4'-P energy: -29.793 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -44.158 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: 7 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -433.774988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.774988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.774988 (E_RNA) where: Base-Base interactions energy: -285.679 where: short stacking energy: -134.197 Base-Backbone interact. energy: 0.369 local terms energy: -148.464695 where: bonds (distance) C4'-P energy: -34.252 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -42.928 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: 4 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -424.453884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.453884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.453884 (E_RNA) where: Base-Base interactions energy: -281.142 where: short stacking energy: -122.391 Base-Backbone interact. energy: -0.196 local terms energy: -143.115700 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -36.475 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: 6 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -327.283729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.283729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.283729 (E_RNA) where: Base-Base interactions energy: -207.032 where: short stacking energy: -109.759 Base-Backbone interact. energy: -0.089 local terms energy: -120.163461 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -28.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -326.351992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.351992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.351992 (E_RNA) where: Base-Base interactions energy: -206.689 where: short stacking energy: -98.870 Base-Backbone interact. energy: -1.310 local terms energy: -118.352164 where: bonds (distance) C4'-P energy: -14.697 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -30.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -141.673669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.673669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.673669 (E_RNA) where: Base-Base interactions energy: -58.804 where: short stacking energy: -43.854 Base-Backbone interact. energy: 1.133 local terms energy: -84.003395 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -19.384 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -1.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -134.076507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.076507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.076507 (E_RNA) where: Base-Base interactions energy: -41.005 where: short stacking energy: -32.651 Base-Backbone interact. energy: 1.740 local terms energy: -94.810870 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -22.614 flat angles P-C4'-P energy: -19.599 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: 1, replica: 3 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -480.074336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.074336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.074336 (E_RNA) where: Base-Base interactions energy: -317.545 where: short stacking energy: -147.213 Base-Backbone interact. energy: -1.041 local terms energy: -161.487698 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -44.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -472.024994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.024994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.024994 (E_RNA) where: Base-Base interactions energy: -310.452 where: short stacking energy: -142.585 Base-Backbone interact. energy: 1.048 local terms energy: -162.620300 where: bonds (distance) C4'-P energy: -32.130 bonds (distance) P-C4' energy: -35.485 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -42.178 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: 3, replica: 8 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -464.559612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.559612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.559612 (E_RNA) where: Base-Base interactions energy: -314.435 where: short stacking energy: -143.500 Base-Backbone interact. energy: -0.201 local terms energy: -149.923171 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -32.976 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -43.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -456.423610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.423610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.423610 (E_RNA) where: Base-Base interactions energy: -317.904 where: short stacking energy: -130.253 Base-Backbone interact. energy: -0.276 local terms energy: -138.243070 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -35.370 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: 7 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -413.445541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.445541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.445541 (E_RNA) where: Base-Base interactions energy: -278.317 where: short stacking energy: -121.835 Base-Backbone interact. energy: 1.251 local terms energy: -136.379546 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -36.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -414.330648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.330648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.330648 (E_RNA) where: Base-Base interactions energy: -280.188 where: short stacking energy: -105.355 Base-Backbone interact. energy: -0.546 local terms energy: -133.596392 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -25.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -340.170552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.170552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.170552 (E_RNA) where: Base-Base interactions energy: -216.424 where: short stacking energy: -106.128 Base-Backbone interact. energy: -0.457 local terms energy: -123.289841 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -31.035 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: 2 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -332.405388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.405388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.405388 (E_RNA) where: Base-Base interactions energy: -206.871 where: short stacking energy: -92.285 Base-Backbone interact. energy: -0.194 local terms energy: -125.340266 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -35.077 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -24.912 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: 9, replica: 1 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -144.801132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.801132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.801132 (E_RNA) where: Base-Base interactions energy: -43.534 where: short stacking energy: -41.364 Base-Backbone interact. energy: -0.024 local terms energy: -101.242705 where: bonds (distance) C4'-P energy: -31.675 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: 6.621 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: 9 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -142.011672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.011672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.011672 (E_RNA) where: Base-Base interactions energy: -52.771 where: short stacking energy: -41.039 Base-Backbone interact. energy: -1.229 local terms energy: -88.011904 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -4.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -480.717344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.717344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.717344 (E_RNA) where: Base-Base interactions energy: -326.022 where: short stacking energy: -139.901 Base-Backbone interact. energy: -0.304 local terms energy: -154.390867 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -42.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -481.219907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.219907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.219907 (E_RNA) where: Base-Base interactions energy: -326.160 where: short stacking energy: -151.775 Base-Backbone interact. energy: -1.051 local terms energy: -154.008369 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -32.927 flat angles C4'-P-C4' energy: -21.682 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -45.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -459.663663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.663663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.663663 (E_RNA) where: Base-Base interactions energy: -316.135 where: short stacking energy: -133.136 Base-Backbone interact. energy: -0.469 local terms energy: -143.059491 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -32.275 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -42.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -460.739926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.739926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.739926 (E_RNA) where: Base-Base interactions energy: -324.781 where: short stacking energy: -138.661 Base-Backbone interact. energy: -0.082 local terms energy: -135.877503 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -44.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -411.946138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.946138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.946138 (E_RNA) where: Base-Base interactions energy: -272.689 where: short stacking energy: -119.956 Base-Backbone interact. energy: -0.293 local terms energy: -138.964520 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -39.402 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: 422 Temperature: 1.150000 Total energy: -400.853277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.853277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.853277 (E_RNA) where: Base-Base interactions energy: -269.187 where: short stacking energy: -126.469 Base-Backbone interact. energy: 3.516 local terms energy: -135.182804 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -33.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -351.173239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.173239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.173239 (E_RNA) where: Base-Base interactions energy: -228.186 where: short stacking energy: -113.814 Base-Backbone interact. energy: 1.032 local terms energy: -124.019745 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -30.288 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: 6 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -329.748551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.748551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.748551 (E_RNA) where: Base-Base interactions energy: -211.079 where: short stacking energy: -109.720 Base-Backbone interact. energy: -0.925 local terms energy: -117.744231 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -28.578 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: 9 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -149.343518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.343518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.343518 (E_RNA) where: Base-Base interactions energy: -66.051 where: short stacking energy: -45.270 Base-Backbone interact. energy: -0.185 local terms energy: -83.107292 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -20.331 flat angles P-C4'-P energy: -8.593 tors. eta vs tors. theta energy: -5.952 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: 10, replica: 1 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -159.883363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.883363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.883363 (E_RNA) where: Base-Base interactions energy: -69.311 where: short stacking energy: -56.825 Base-Backbone interact. energy: 1.495 local terms energy: -92.067721 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -20.162 flat angles P-C4'-P energy: -10.598 tors. eta vs tors. theta energy: -6.640 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: 5 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -478.666916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.666916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.666916 (E_RNA) where: Base-Base interactions energy: -322.826 where: short stacking energy: -149.779 Base-Backbone interact. energy: -0.012 local terms energy: -155.828776 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -42.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -484.068131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.068131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.068131 (E_RNA) where: Base-Base interactions energy: -332.631 where: short stacking energy: -140.529 Base-Backbone interact. energy: 0.585 local terms energy: -152.022163 where: bonds (distance) C4'-P energy: -29.863 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: -38.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -471.317278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.317278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.317278 (E_RNA) where: Base-Base interactions energy: -312.497 where: short stacking energy: -138.125 Base-Backbone interact. energy: -0.342 local terms energy: -158.478399 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -44.007 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: 8 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -465.027304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.027304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.027304 (E_RNA) where: Base-Base interactions energy: -325.193 where: short stacking energy: -137.893 Base-Backbone interact. energy: -0.520 local terms energy: -139.314220 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -39.410 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: 7 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -399.684582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.684582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.684582 (E_RNA) where: Base-Base interactions energy: -261.211 where: short stacking energy: -118.885 Base-Backbone interact. energy: -0.719 local terms energy: -137.755306 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -35.688 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: 4 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -380.042306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.042306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.042306 (E_RNA) where: Base-Base interactions energy: -248.876 where: short stacking energy: -112.049 Base-Backbone interact. energy: -0.303 local terms energy: -130.863594 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -35.308 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: 2 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -340.174990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.174990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.174990 (E_RNA) where: Base-Base interactions energy: -215.680 where: short stacking energy: -102.708 Base-Backbone interact. energy: -1.045 local terms energy: -123.450586 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -24.670 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: 6 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -308.243629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.243629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.243629 (E_RNA) where: Base-Base interactions energy: -192.927 where: short stacking energy: -82.242 Base-Backbone interact. energy: -0.593 local terms energy: -114.723953 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -16.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -172.600896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.600896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.600896 (E_RNA) where: Base-Base interactions energy: -89.805 where: short stacking energy: -51.289 Base-Backbone interact. energy: 1.605 local terms energy: -84.400870 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -19.140 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: 0.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -120.517946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.517946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.517946 (E_RNA) where: Base-Base interactions energy: -50.205 where: short stacking energy: -42.765 Base-Backbone interact. energy: 2.833 local terms energy: -73.145836 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -13.798 flat angles P-C4'-P energy: -9.104 tors. eta vs tors. theta energy: -2.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -495.694357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.694357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.694357 (E_RNA) where: Base-Base interactions energy: -340.777 where: short stacking energy: -148.397 Base-Backbone interact. energy: -1.001 local terms energy: -153.915919 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -32.474 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -40.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -470.002499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.002499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.002499 (E_RNA) where: Base-Base interactions energy: -316.416 where: short stacking energy: -145.934 Base-Backbone interact. energy: -0.742 local terms energy: -152.844221 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -40.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -449.804956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.804956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.804956 (E_RNA) where: Base-Base interactions energy: -289.987 where: short stacking energy: -131.261 Base-Backbone interact. energy: 0.165 local terms energy: -159.983478 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -42.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -459.974293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.974293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.974293 (E_RNA) where: Base-Base interactions energy: -306.908 where: short stacking energy: -130.452 Base-Backbone interact. energy: -0.406 local terms energy: -152.660667 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -41.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -395.195049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.195049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.195049 (E_RNA) where: Base-Base interactions energy: -277.369 where: short stacking energy: -111.830 Base-Backbone interact. energy: -0.393 local terms energy: -117.432535 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -27.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -385.160976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.160976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.160976 (E_RNA) where: Base-Base interactions energy: -244.920 where: short stacking energy: -107.485 Base-Backbone interact. energy: 0.139 local terms energy: -140.379955 where: bonds (distance) C4'-P energy: -33.280 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -31.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -323.196763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.196763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.196763 (E_RNA) where: Base-Base interactions energy: -199.487 where: short stacking energy: -103.043 Base-Backbone interact. energy: 0.035 local terms energy: -123.744175 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -22.077 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: 2 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -313.890601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.890601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.890601 (E_RNA) where: Base-Base interactions energy: -196.514 where: short stacking energy: -95.277 Base-Backbone interact. energy: -0.373 local terms energy: -117.003458 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -25.545 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: 424 Temperature: 1.300000 Total energy: -146.470552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.470552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.470552 (E_RNA) where: Base-Base interactions energy: -56.419 where: short stacking energy: -37.095 Base-Backbone interact. energy: -0.470 local terms energy: -89.582013 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -21.506 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: 0.207 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: 10, replica: 1 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -129.689317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.689317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.689317 (E_RNA) where: Base-Base interactions energy: -47.298 where: short stacking energy: -31.555 Base-Backbone interact. energy: 0.658 local terms energy: -83.049690 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -7.685 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: 1, replica: 10 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -490.854813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.854813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.854813 (E_RNA) where: Base-Base interactions energy: -322.674 where: short stacking energy: -147.874 Base-Backbone interact. energy: -0.325 local terms energy: -167.855253 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -36.068 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -43.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -485.080584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.080584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.080584 (E_RNA) where: Base-Base interactions energy: -328.123 where: short stacking energy: -143.990 Base-Backbone interact. energy: -0.626 local terms energy: -156.332010 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -44.706 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: 5 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -464.779943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.779943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.779943 (E_RNA) where: Base-Base interactions energy: -320.710 where: short stacking energy: -138.097 Base-Backbone interact. energy: -0.787 local terms energy: -143.283022 where: bonds (distance) C4'-P energy: -31.829 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -33.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -460.739769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.739769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.739769 (E_RNA) where: Base-Base interactions energy: -307.351 where: short stacking energy: -135.232 Base-Backbone interact. energy: -0.451 local terms energy: -152.937965 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -43.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -444.404463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.404463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.404463 (E_RNA) where: Base-Base interactions energy: -308.222 where: short stacking energy: -136.051 Base-Backbone interact. energy: 0.382 local terms energy: -136.563922 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -42.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -389.237565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.237565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.237565 (E_RNA) where: Base-Base interactions energy: -259.593 where: short stacking energy: -114.764 Base-Backbone interact. energy: 1.697 local terms energy: -131.341621 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -32.789 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -31.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -342.552953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.552953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.552953 (E_RNA) where: Base-Base interactions energy: -216.210 where: short stacking energy: -100.420 Base-Backbone interact. energy: -0.243 local terms energy: -126.100373 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -31.856 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: 8, replica: 2 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -286.392519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.392519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.392519 (E_RNA) where: Base-Base interactions energy: -174.454 where: short stacking energy: -84.808 Base-Backbone interact. energy: -1.037 local terms energy: -110.901178 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -20.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -151.533443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.533443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.533443 (E_RNA) where: Base-Base interactions energy: -54.018 where: short stacking energy: -37.226 Base-Backbone interact. energy: -0.400 local terms energy: -97.114677 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -8.896 tors. eta vs tors. theta energy: -3.035 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: 425 Temperature: 1.350000 Total energy: -139.200196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.200196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.200196 (E_RNA) where: Base-Base interactions energy: -53.111 where: short stacking energy: -43.101 Base-Backbone interact. energy: 0.172 local terms energy: -86.260646 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -22.680 flat angles P-C4'-P energy: -4.789 tors. eta vs tors. theta energy: -6.485 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: 8 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -476.827906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.827906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.827906 (E_RNA) where: Base-Base interactions energy: -317.769 where: short stacking energy: -143.724 Base-Backbone interact. energy: -0.883 local terms energy: -158.175966 where: bonds (distance) C4'-P energy: -30.688 bonds (distance) P-C4' energy: -33.756 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -40.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -478.765487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.765487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.765487 (E_RNA) where: Base-Base interactions energy: -323.758 where: short stacking energy: -142.567 Base-Backbone interact. energy: 0.647 local terms energy: -155.655212 where: bonds (distance) C4'-P energy: -29.570 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -43.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -461.334528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.334528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.334528 (E_RNA) where: Base-Base interactions energy: -316.585 where: short stacking energy: -138.294 Base-Backbone interact. energy: -0.444 local terms energy: -144.305848 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -37.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -456.654170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.654170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.654170 (E_RNA) where: Base-Base interactions energy: -301.123 where: short stacking energy: -134.519 Base-Backbone interact. energy: 0.945 local terms energy: -156.475716 where: bonds (distance) C4'-P energy: -33.448 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -36.968 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: 5, replica: 7 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -427.305085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.305085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.305085 (E_RNA) where: Base-Base interactions energy: -296.270 where: short stacking energy: -119.470 Base-Backbone interact. energy: -0.188 local terms energy: -130.846908 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -30.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -404.613092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.613092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.613092 (E_RNA) where: Base-Base interactions energy: -269.970 where: short stacking energy: -127.393 Base-Backbone interact. energy: -0.175 local terms energy: -134.468662 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -39.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -330.412283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.412283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.412283 (E_RNA) where: Base-Base interactions energy: -206.098 where: short stacking energy: -108.437 Base-Backbone interact. energy: -0.294 local terms energy: -124.020449 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -29.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -292.914141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.914141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.914141 (E_RNA) where: Base-Base interactions energy: -184.032 where: short stacking energy: -83.642 Base-Backbone interact. energy: -0.162 local terms energy: -108.720232 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -20.767 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -24.250 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: 1 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -166.814677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.814677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.814677 (E_RNA) where: Base-Base interactions energy: -60.702 where: short stacking energy: -37.598 Base-Backbone interact. energy: 1.034 local terms energy: -107.146843 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -35.068 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -9.277 tors. eta vs tors. theta energy: -3.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -154.411671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.411671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.411671 (E_RNA) where: Base-Base interactions energy: -65.268 where: short stacking energy: -47.553 Base-Backbone interact. energy: -1.534 local terms energy: -87.609610 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -3.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -474.961603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.961603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.961603 (E_RNA) where: Base-Base interactions energy: -321.098 where: short stacking energy: -140.917 Base-Backbone interact. energy: -0.773 local terms energy: -153.091130 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -39.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -469.911039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.911039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.911039 (E_RNA) where: Base-Base interactions energy: -314.059 where: short stacking energy: -143.228 Base-Backbone interact. energy: -0.225 local terms energy: -155.627158 where: bonds (distance) C4'-P energy: -33.084 bonds (distance) P-C4' energy: -33.837 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -40.028 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: 5 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -455.248575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.248575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.248575 (E_RNA) where: Base-Base interactions energy: -301.723 where: short stacking energy: -138.542 Base-Backbone interact. energy: -0.093 local terms energy: -153.433228 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -40.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -447.513290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.513290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.513290 (E_RNA) where: Base-Base interactions energy: -290.407 where: short stacking energy: -131.451 Base-Backbone interact. energy: -0.637 local terms energy: -156.468954 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -41.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -431.857083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.857083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.857083 (E_RNA) where: Base-Base interactions energy: -291.498 where: short stacking energy: -132.177 Base-Backbone interact. energy: -0.194 local terms energy: -140.165856 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -40.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -393.212730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.212730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.212730 (E_RNA) where: Base-Base interactions energy: -268.629 where: short stacking energy: -117.596 Base-Backbone interact. energy: -1.251 local terms energy: -123.332946 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -29.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -317.630217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.630217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.630217 (E_RNA) where: Base-Base interactions energy: -200.556 where: short stacking energy: -88.733 Base-Backbone interact. energy: -0.052 local terms energy: -117.022439 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -23.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -293.694891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.694891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.694891 (E_RNA) where: Base-Base interactions energy: -177.675 where: short stacking energy: -86.734 Base-Backbone interact. energy: -0.546 local terms energy: -115.473191 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -22.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -154.144240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.144240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.144240 (E_RNA) where: Base-Base interactions energy: -58.826 where: short stacking energy: -47.324 Base-Backbone interact. energy: -0.103 local terms energy: -95.214793 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -1.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -144.355477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.355477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.355477 (E_RNA) where: Base-Base interactions energy: -64.820 where: short stacking energy: -44.800 Base-Backbone interact. energy: 0.575 local terms energy: -80.110396 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -12.349 flat angles P-C4'-P energy: -14.864 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: 1, replica: 10 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -493.919942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.919942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.919942 (E_RNA) where: Base-Base interactions energy: -337.296 where: short stacking energy: -150.902 Base-Backbone interact. energy: 0.435 local terms energy: -157.058486 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -44.603 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: 8 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -456.088611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.088611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.088611 (E_RNA) where: Base-Base interactions energy: -316.299 where: short stacking energy: -127.025 Base-Backbone interact. energy: -1.369 local terms energy: -138.420380 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -34.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -451.806378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.806378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.806378 (E_RNA) where: Base-Base interactions energy: -311.733 where: short stacking energy: -134.254 Base-Backbone interact. energy: -0.143 local terms energy: -139.930236 where: bonds (distance) C4'-P energy: -32.624 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -36.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -444.639496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.639496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.639496 (E_RNA) where: Base-Base interactions energy: -300.167 where: short stacking energy: -125.899 Base-Backbone interact. energy: -0.242 local terms energy: -144.230288 where: bonds (distance) C4'-P energy: -32.580 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -32.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -394.894557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.894557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.894557 (E_RNA) where: Base-Base interactions energy: -272.710 where: short stacking energy: -115.722 Base-Backbone interact. energy: -1.046 local terms energy: -121.138536 where: bonds (distance) C4'-P energy: -13.602 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -34.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -416.691439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.691439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.691439 (E_RNA) where: Base-Base interactions energy: -277.060 where: short stacking energy: -113.774 Base-Backbone interact. energy: -0.087 local terms energy: -139.543902 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -36.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -323.826335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.826335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.826335 (E_RNA) where: Base-Base interactions energy: -211.804 where: short stacking energy: -92.669 Base-Backbone interact. energy: -1.051 local terms energy: -110.971708 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -18.576 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: 6 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -338.853054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.853054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.853054 (E_RNA) where: Base-Base interactions energy: -230.464 where: short stacking energy: -86.705 Base-Backbone interact. energy: -0.689 local terms energy: -107.699667 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -18.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -143.631174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.631174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.631174 (E_RNA) where: Base-Base interactions energy: -48.135 where: short stacking energy: -44.338 Base-Backbone interact. energy: -1.762 local terms energy: -93.734275 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -16.410 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: 10, replica: 1 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -141.248113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.248113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.248113 (E_RNA) where: Base-Base interactions energy: -50.285 where: short stacking energy: -46.699 Base-Backbone interact. energy: -0.886 local terms energy: -90.077414 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -1.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -499.608395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.608395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.608395 (E_RNA) where: Base-Base interactions energy: -335.999 where: short stacking energy: -140.214 Base-Backbone interact. energy: -0.455 local terms energy: -163.153937 where: bonds (distance) C4'-P energy: -33.597 bonds (distance) P-C4' energy: -33.441 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -42.009 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: 8 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -460.708373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.708373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.708373 (E_RNA) where: Base-Base interactions energy: -304.818 where: short stacking energy: -128.634 Base-Backbone interact. energy: -0.156 local terms energy: -155.734347 where: bonds (distance) C4'-P energy: -31.605 bonds (distance) P-C4' energy: -31.282 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -45.273 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: 429 Temperature: 1.000000 Total energy: -448.963989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.963989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.963989 (E_RNA) where: Base-Base interactions energy: -293.673 where: short stacking energy: -136.155 Base-Backbone interact. energy: -0.149 local terms energy: -155.142233 where: bonds (distance) C4'-P energy: -31.721 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -39.905 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: 4, replica: 3 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -446.102418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.102418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.102418 (E_RNA) where: Base-Base interactions energy: -297.733 where: short stacking energy: -124.224 Base-Backbone interact. energy: -0.631 local terms energy: -147.738967 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -35.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -412.953477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.953477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.953477 (E_RNA) where: Base-Base interactions energy: -272.500 where: short stacking energy: -124.449 Base-Backbone interact. energy: -0.239 local terms energy: -140.214668 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -32.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -399.553634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.553634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.553634 (E_RNA) where: Base-Base interactions energy: -263.254 where: short stacking energy: -122.759 Base-Backbone interact. energy: 0.261 local terms energy: -136.559835 where: bonds (distance) C4'-P energy: -31.177 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -38.316 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: 429 Temperature: 1.200000 Total energy: -344.130198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.130198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.130198 (E_RNA) where: Base-Base interactions energy: -209.562 where: short stacking energy: -91.736 Base-Backbone interact. energy: -0.329 local terms energy: -134.239616 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -24.168 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: 429 Temperature: 1.250000 Total energy: -382.595696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.595696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.595696 (E_RNA) where: Base-Base interactions energy: -248.957 where: short stacking energy: -102.954 Base-Backbone interact. energy: -0.314 local terms energy: -133.324372 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -28.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -143.084809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.084809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.084809 (E_RNA) where: Base-Base interactions energy: -52.446 where: short stacking energy: -48.411 Base-Backbone interact. energy: 0.339 local terms energy: -90.978660 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -14.022 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: 10, replica: 1 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -143.981543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.981543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.981543 (E_RNA) where: Base-Base interactions energy: -60.334 where: short stacking energy: -45.298 Base-Backbone interact. energy: -0.312 local terms energy: -83.335520 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -21.847 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: -4.456 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: 1, replica: 10 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -504.183143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.183143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.183143 (E_RNA) where: Base-Base interactions energy: -337.114 where: short stacking energy: -142.524 Base-Backbone interact. energy: -0.311 local terms energy: -166.757508 where: bonds (distance) C4'-P energy: -33.643 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -43.484 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: 8 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -463.605986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.605986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.605986 (E_RNA) where: Base-Base interactions energy: -310.672 where: short stacking energy: -130.383 Base-Backbone interact. energy: -0.478 local terms energy: -152.456274 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -38.962 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: 5 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -450.158688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.158688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.158688 (E_RNA) where: Base-Base interactions energy: -300.612 where: short stacking energy: -123.987 Base-Backbone interact. energy: -0.637 local terms energy: -148.909149 where: bonds (distance) C4'-P energy: -29.122 bonds (distance) P-C4' energy: -32.414 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -35.495 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: 3 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -444.245343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.245343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.245343 (E_RNA) where: Base-Base interactions energy: -287.710 where: short stacking energy: -133.792 Base-Backbone interact. energy: -0.216 local terms energy: -156.318936 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -44.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -410.902138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.902138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.902138 (E_RNA) where: Base-Base interactions energy: -278.716 where: short stacking energy: -128.876 Base-Backbone interact. energy: -0.499 local terms energy: -131.686609 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -32.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -389.339620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.339620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.339620 (E_RNA) where: Base-Base interactions energy: -251.062 where: short stacking energy: -113.565 Base-Backbone interact. energy: -0.176 local terms energy: -138.102002 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -35.757 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: 7, replica: 2 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -333.008823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.008823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.008823 (E_RNA) where: Base-Base interactions energy: -212.414 where: short stacking energy: -111.241 Base-Backbone interact. energy: -0.266 local terms energy: -120.328638 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -24.013 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -30.380 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: 6 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -372.070404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.070404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.070404 (E_RNA) where: Base-Base interactions energy: -246.415 where: short stacking energy: -106.812 Base-Backbone interact. energy: -0.504 local terms energy: -125.151913 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -29.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -147.249465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.249465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.249465 (E_RNA) where: Base-Base interactions energy: -58.277 where: short stacking energy: -49.504 Base-Backbone interact. energy: 0.130 local terms energy: -89.103018 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -10.573 tors. eta vs tors. theta energy: -6.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -128.087614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.087614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.087614 (E_RNA) where: Base-Base interactions energy: -46.388 where: short stacking energy: -36.268 Base-Backbone interact. energy: 1.148 local terms energy: -82.848236 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -15.881 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -0.415 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: 10 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -496.377856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.377856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.377856 (E_RNA) where: Base-Base interactions energy: -342.886 where: short stacking energy: -147.838 Base-Backbone interact. energy: -0.100 local terms energy: -153.392479 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -33.345 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -42.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -479.244675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.244675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.244675 (E_RNA) where: Base-Base interactions energy: -322.098 where: short stacking energy: -142.073 Base-Backbone interact. energy: 0.835 local terms energy: -157.982369 where: bonds (distance) C4'-P energy: -32.040 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -44.037 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: 5 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -466.412784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.412784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.412784 (E_RNA) where: Base-Base interactions energy: -320.711 where: short stacking energy: -140.493 Base-Backbone interact. energy: -0.742 local terms energy: -144.959925 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -33.782 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: 3 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -447.423068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.423068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.423068 (E_RNA) where: Base-Base interactions energy: -307.537 where: short stacking energy: -138.405 Base-Backbone interact. energy: -0.866 local terms energy: -139.019942 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -37.994 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: 5, replica: 4 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -441.722904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.722904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.722904 (E_RNA) where: Base-Base interactions energy: -309.705 where: short stacking energy: -138.226 Base-Backbone interact. energy: -0.545 local terms energy: -131.472068 where: bonds (distance) C4'-P energy: -15.544 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -35.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -338.049828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.049828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.049828 (E_RNA) where: Base-Base interactions energy: -217.565 where: short stacking energy: -109.898 Base-Backbone interact. energy: -0.220 local terms energy: -120.265218 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -23.211 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -28.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -367.487844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.487844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.487844 (E_RNA) where: Base-Base interactions energy: -259.393 where: short stacking energy: -113.611 Base-Backbone interact. energy: -0.057 local terms energy: -108.037075 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -26.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -286.121003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.121003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.121003 (E_RNA) where: Base-Base interactions energy: -191.808 where: short stacking energy: -87.017 Base-Backbone interact. energy: -0.302 local terms energy: -94.011170 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -17.756 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -17.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -157.262859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.262859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.262859 (E_RNA) where: Base-Base interactions energy: -76.937 where: short stacking energy: -50.936 Base-Backbone interact. energy: -0.462 local terms energy: -79.863066 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -6.171 tors. eta vs tors. theta energy: -5.772 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: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -151.314264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.314264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.314264 (E_RNA) where: Base-Base interactions energy: -64.348 where: short stacking energy: -34.339 Base-Backbone interact. energy: 0.189 local terms energy: -87.155385 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -12.052 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: 1, replica: 8 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -477.005469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.005469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.005469 (E_RNA) where: Base-Base interactions energy: -330.540 where: short stacking energy: -141.768 Base-Backbone interact. energy: -0.629 local terms energy: -145.836251 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -40.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -475.554293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.554293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.554293 (E_RNA) where: Base-Base interactions energy: -313.691 where: short stacking energy: -131.640 Base-Backbone interact. energy: -0.013 local terms energy: -161.850469 where: bonds (distance) C4'-P energy: -34.243 bonds (distance) P-C4' energy: -36.196 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -27.475 tors. eta vs tors. theta energy: -38.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -455.059935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.059935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.059935 (E_RNA) where: Base-Base interactions energy: -312.354 where: short stacking energy: -124.315 Base-Backbone interact. energy: -0.851 local terms energy: -141.855140 where: bonds (distance) C4'-P energy: -29.950 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -29.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -449.227558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.227558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.227558 (E_RNA) where: Base-Base interactions energy: -310.846 where: short stacking energy: -122.423 Base-Backbone interact. energy: -0.205 local terms energy: -138.176031 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -36.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -418.686903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.686903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.686903 (E_RNA) where: Base-Base interactions energy: -271.469 where: short stacking energy: -119.130 Base-Backbone interact. energy: -0.338 local terms energy: -146.880414 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -36.923 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: 6, replica: 2 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -343.018941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.018941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.018941 (E_RNA) where: Base-Base interactions energy: -214.673 where: short stacking energy: -100.130 Base-Backbone interact. energy: -0.138 local terms energy: -128.208128 where: bonds (distance) C4'-P energy: -33.291 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -24.138 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: 7 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -368.178062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.178062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.178062 (E_RNA) where: Base-Base interactions energy: -251.959 where: short stacking energy: -113.203 Base-Backbone interact. energy: -0.896 local terms energy: -115.323262 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -27.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -274.443434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.443434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.443434 (E_RNA) where: Base-Base interactions energy: -175.481 where: short stacking energy: -70.409 Base-Backbone interact. energy: -1.319 local terms energy: -97.643118 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -4.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -141.416689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.416689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.416689 (E_RNA) where: Base-Base interactions energy: -66.152 where: short stacking energy: -52.258 Base-Backbone interact. energy: 1.662 local terms energy: -76.925999 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -7.159 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: 10, replica: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -135.251315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.251315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.251315 (E_RNA) where: Base-Base interactions energy: -43.173 where: short stacking energy: -29.483 Base-Backbone interact. energy: -0.965 local terms energy: -91.112978 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -13.077 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: 1, replica: 8 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -478.889251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.889251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.889251 (E_RNA) where: Base-Base interactions energy: -318.122 where: short stacking energy: -137.264 Base-Backbone interact. energy: -0.896 local terms energy: -159.871571 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -43.833 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: 2, replica: 10 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -467.285551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.285551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.285551 (E_RNA) where: Base-Base interactions energy: -318.893 where: short stacking energy: -136.123 Base-Backbone interact. energy: -0.183 local terms energy: -148.208860 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -42.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -469.138336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.138336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.138336 (E_RNA) where: Base-Base interactions energy: -318.627 where: short stacking energy: -139.393 Base-Backbone interact. energy: -0.402 local terms energy: -150.109631 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -40.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -441.497720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.497720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.497720 (E_RNA) where: Base-Base interactions energy: -298.058 where: short stacking energy: -127.362 Base-Backbone interact. energy: 0.241 local terms energy: -143.681052 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -36.483 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: 4 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -421.555860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.555860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.555860 (E_RNA) where: Base-Base interactions energy: -289.962 where: short stacking energy: -120.260 Base-Backbone interact. energy: -0.317 local terms energy: -131.276830 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -29.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -379.085128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.085128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.085128 (E_RNA) where: Base-Base interactions energy: -247.280 where: short stacking energy: -113.434 Base-Backbone interact. energy: -0.839 local terms energy: -130.965900 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -31.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -362.330737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.330737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.330737 (E_RNA) where: Base-Base interactions energy: -234.533 where: short stacking energy: -107.141 Base-Backbone interact. energy: -0.081 local terms energy: -127.716648 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -31.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -261.910157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.910157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.910157 (E_RNA) where: Base-Base interactions energy: -147.827 where: short stacking energy: -79.261 Base-Backbone interact. energy: -0.154 local terms energy: -113.928792 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -24.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -140.423579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.423579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.423579 (E_RNA) where: Base-Base interactions energy: -50.803 where: short stacking energy: -45.540 Base-Backbone interact. energy: -0.371 local terms energy: -89.249960 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -20.550 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -4.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -129.284705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.284705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.284705 (E_RNA) where: Base-Base interactions energy: -41.335 where: short stacking energy: -41.335 Base-Backbone interact. energy: -0.350 local terms energy: -87.599603 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -20.975 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: 2.476 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: 434 Temperature: 0.900000 Total energy: -485.837158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.837158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.837158 (E_RNA) where: Base-Base interactions energy: -330.180 where: short stacking energy: -136.469 Base-Backbone interact. energy: 0.374 local terms energy: -156.031360 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -35.824 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -41.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -469.872353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.872353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.872353 (E_RNA) where: Base-Base interactions energy: -335.606 where: short stacking energy: -144.642 Base-Backbone interact. energy: 0.322 local terms energy: -134.588112 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -40.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -465.890069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.890069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.890069 (E_RNA) where: Base-Base interactions energy: -315.063 where: short stacking energy: -136.119 Base-Backbone interact. energy: 1.412 local terms energy: -152.239725 where: bonds (distance) C4'-P energy: -33.301 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -40.119 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: 5 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -451.142661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.142661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.142661 (E_RNA) where: Base-Base interactions energy: -302.614 where: short stacking energy: -130.625 Base-Backbone interact. energy: -0.286 local terms energy: -148.242325 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -41.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -434.268789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.268789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.268789 (E_RNA) where: Base-Base interactions energy: -291.025 where: short stacking energy: -139.353 Base-Backbone interact. energy: -0.981 local terms energy: -142.262830 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -38.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -384.400815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.400815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.400815 (E_RNA) where: Base-Base interactions energy: -258.405 where: short stacking energy: -98.972 Base-Backbone interact. energy: -0.825 local terms energy: -125.171197 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -25.396 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: 7, replica: 2 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -349.194203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.194203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.194203 (E_RNA) where: Base-Base interactions energy: -234.985 where: short stacking energy: -88.423 Base-Backbone interact. energy: -0.334 local terms energy: -113.875280 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -16.888 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -26.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -285.104976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.104976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.104976 (E_RNA) where: Base-Base interactions energy: -170.505 where: short stacking energy: -71.082 Base-Backbone interact. energy: -0.901 local terms energy: -113.698582 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -12.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -151.769667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.769667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.769667 (E_RNA) where: Base-Base interactions energy: -74.860 where: short stacking energy: -46.621 Base-Backbone interact. energy: -0.798 local terms energy: -76.111020 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -12.350 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: 3.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -139.247745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.247745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.247745 (E_RNA) where: Base-Base interactions energy: -54.556 where: short stacking energy: -42.572 Base-Backbone interact. energy: 1.658 local terms energy: -86.349412 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -21.793 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: 2.119 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: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -482.224261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.224261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.224261 (E_RNA) where: Base-Base interactions energy: -321.006 where: short stacking energy: -137.347 Base-Backbone interact. energy: -0.930 local terms energy: -160.287971 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -32.682 flat angles C4'-P-C4' energy: -36.728 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -42.222 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: 435 Temperature: 0.950000 Total energy: -476.985504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.985504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.985504 (E_RNA) where: Base-Base interactions energy: -319.584 where: short stacking energy: -134.027 Base-Backbone interact. energy: -0.259 local terms energy: -157.142556 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -34.049 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -43.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -459.890642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.890642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.890642 (E_RNA) where: Base-Base interactions energy: -304.248 where: short stacking energy: -126.675 Base-Backbone interact. energy: 0.664 local terms energy: -156.306658 where: bonds (distance) C4'-P energy: -30.261 bonds (distance) P-C4' energy: -36.758 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -35.630 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: 4, replica: 5 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -461.529127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.529127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.529127 (E_RNA) where: Base-Base interactions energy: -305.648 where: short stacking energy: -120.243 Base-Backbone interact. energy: -0.522 local terms energy: -155.359075 where: bonds (distance) C4'-P energy: -33.277 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -39.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -417.812023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.812023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.812023 (E_RNA) where: Base-Base interactions energy: -285.323 where: short stacking energy: -133.301 Base-Backbone interact. energy: -1.222 local terms energy: -131.267580 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -32.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -394.901708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.901708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.901708 (E_RNA) where: Base-Base interactions energy: -259.406 where: short stacking energy: -125.432 Base-Backbone interact. energy: -0.684 local terms energy: -134.812313 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -38.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -313.478547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.478547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.478547 (E_RNA) where: Base-Base interactions energy: -222.060 where: short stacking energy: -82.579 Base-Backbone interact. energy: -0.747 local terms energy: -90.671692 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -19.931 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -12.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -288.957762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.957762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.957762 (E_RNA) where: Base-Base interactions energy: -170.356 where: short stacking energy: -69.775 Base-Backbone interact. energy: -1.154 local terms energy: -117.447162 where: bonds (distance) C4'-P energy: -32.290 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -15.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -150.036506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.036506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.036506 (E_RNA) where: Base-Base interactions energy: -62.213 where: short stacking energy: -51.922 Base-Backbone interact. energy: -0.588 local terms energy: -87.235057 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -8.328 tors. eta vs tors. theta energy: -1.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -136.956126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.956126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.956126 (E_RNA) where: Base-Base interactions energy: -63.453 where: short stacking energy: -41.858 Base-Backbone interact. energy: -0.191 local terms energy: -73.312039 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -21.610 flat angles P-C4'-P energy: -12.840 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: 1, replica: 3 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -482.397547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.397547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.397547 (E_RNA) where: Base-Base interactions energy: -331.805 where: short stacking energy: -145.944 Base-Backbone interact. energy: -0.062 local terms energy: -150.529843 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -40.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -470.421448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.421448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.421448 (E_RNA) where: Base-Base interactions energy: -318.323 where: short stacking energy: -135.419 Base-Backbone interact. energy: -0.160 local terms energy: -151.938505 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -39.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -460.190340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.190340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.190340 (E_RNA) where: Base-Base interactions energy: -305.216 where: short stacking energy: -136.885 Base-Backbone interact. energy: -0.582 local terms energy: -154.391946 where: bonds (distance) C4'-P energy: -30.133 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -41.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -440.943330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.943330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.943330 (E_RNA) where: Base-Base interactions energy: -308.857 where: short stacking energy: -121.871 Base-Backbone interact. energy: -0.511 local terms energy: -131.574642 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -28.284 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: 5, replica: 4 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -415.572142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.572142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.572142 (E_RNA) where: Base-Base interactions energy: -280.235 where: short stacking energy: -123.813 Base-Backbone interact. energy: -0.410 local terms energy: -134.927506 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -28.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -397.305301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.305301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.305301 (E_RNA) where: Base-Base interactions energy: -254.345 where: short stacking energy: -114.093 Base-Backbone interact. energy: 1.789 local terms energy: -144.748795 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -37.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -316.555171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.555171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.555171 (E_RNA) where: Base-Base interactions energy: -209.254 where: short stacking energy: -83.017 Base-Backbone interact. energy: -0.322 local terms energy: -106.979080 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -12.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -269.498755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.498755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.498755 (E_RNA) where: Base-Base interactions energy: -170.328 where: short stacking energy: -79.025 Base-Backbone interact. energy: 0.765 local terms energy: -99.935777 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -10.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -154.292674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.292674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.292674 (E_RNA) where: Base-Base interactions energy: -65.721 where: short stacking energy: -52.957 Base-Backbone interact. energy: -0.071 local terms energy: -88.500464 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -22.728 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -1.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -130.230634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.230634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.230634 (E_RNA) where: Base-Base interactions energy: -49.210 where: short stacking energy: -45.444 Base-Backbone interact. energy: 0.678 local terms energy: -81.698713 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -14.100 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: 3.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -482.059265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.059265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.059265 (E_RNA) where: Base-Base interactions energy: -318.520 where: short stacking energy: -134.492 Base-Backbone interact. energy: -0.179 local terms energy: -163.360507 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -38.061 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -39.852 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: 10 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -469.381599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.381599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.381599 (E_RNA) where: Base-Base interactions energy: -315.199 where: short stacking energy: -143.714 Base-Backbone interact. energy: 0.546 local terms energy: -154.727886 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -32.759 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -41.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -460.781197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.781197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.781197 (E_RNA) where: Base-Base interactions energy: -313.256 where: short stacking energy: -135.446 Base-Backbone interact. energy: 1.130 local terms energy: -148.654475 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -40.299 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: 4, replica: 4 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -412.394322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.394322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.394322 (E_RNA) where: Base-Base interactions energy: -276.143 where: short stacking energy: -123.956 Base-Backbone interact. energy: -0.203 local terms energy: -136.048784 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -32.741 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: 5 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -436.505387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.505387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.505387 (E_RNA) where: Base-Base interactions energy: -301.809 where: short stacking energy: -125.952 Base-Backbone interact. energy: -0.384 local terms energy: -134.312318 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -37.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -392.382335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.382335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.382335 (E_RNA) where: Base-Base interactions energy: -264.303 where: short stacking energy: -121.029 Base-Backbone interact. energy: -0.330 local terms energy: -127.749415 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -32.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -331.990776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.990776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.990776 (E_RNA) where: Base-Base interactions energy: -215.041 where: short stacking energy: -101.569 Base-Backbone interact. energy: -0.689 local terms energy: -116.261090 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -26.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -301.431136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.431136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.431136 (E_RNA) where: Base-Base interactions energy: -185.847 where: short stacking energy: -73.478 Base-Backbone interact. energy: 0.258 local terms energy: -115.841991 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -18.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -137.585048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.585048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.585048 (E_RNA) where: Base-Base interactions energy: -68.674 where: short stacking energy: -56.322 Base-Backbone interact. energy: 0.039 local terms energy: -68.949763 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -12.489 flat angles P-C4'-P energy: -9.696 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: 10, replica: 1 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -127.362878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.362878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.362878 (E_RNA) where: Base-Base interactions energy: -50.768 where: short stacking energy: -42.131 Base-Backbone interact. energy: 2.186 local terms energy: -78.780839 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -19.926 flat angles P-C4'-P energy: -10.780 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: 438 Temperature: 0.900000 Total energy: -481.450730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.450730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.450730 (E_RNA) where: Base-Base interactions energy: -337.154 where: short stacking energy: -136.915 Base-Backbone interact. energy: -0.305 local terms energy: -143.991833 where: bonds (distance) C4'-P energy: -33.245 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -38.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -479.636996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.636996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.636996 (E_RNA) where: Base-Base interactions energy: -334.420 where: short stacking energy: -143.471 Base-Backbone interact. energy: -0.198 local terms energy: -145.019288 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -39.627 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: 8 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -464.883405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.883405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.883405 (E_RNA) where: Base-Base interactions energy: -311.450 where: short stacking energy: -130.205 Base-Backbone interact. energy: -0.657 local terms energy: -152.776149 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -31.994 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -37.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -409.501376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.501376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.501376 (E_RNA) where: Base-Base interactions energy: -269.825 where: short stacking energy: -128.818 Base-Backbone interact. energy: -1.071 local terms energy: -138.605094 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -36.195 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: 5 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -426.350833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.350833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.350833 (E_RNA) where: Base-Base interactions energy: -283.314 where: short stacking energy: -118.773 Base-Backbone interact. energy: -0.186 local terms energy: -142.851379 where: bonds (distance) C4'-P energy: -33.749 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -37.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -387.285113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.285113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.285113 (E_RNA) where: Base-Base interactions energy: -245.211 where: short stacking energy: -111.582 Base-Backbone interact. energy: -0.223 local terms energy: -141.851507 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -32.528 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: 2 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -335.878099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.878099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.878099 (E_RNA) where: Base-Base interactions energy: -207.228 where: short stacking energy: -93.161 Base-Backbone interact. energy: -1.826 local terms energy: -126.824145 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -27.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -326.363397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.363397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.363397 (E_RNA) where: Base-Base interactions energy: -196.953 where: short stacking energy: -88.967 Base-Backbone interact. energy: -0.156 local terms energy: -129.254389 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -26.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -135.552208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.552208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.552208 (E_RNA) where: Base-Base interactions energy: -46.905 where: short stacking energy: -41.452 Base-Backbone interact. energy: -0.823 local terms energy: -87.823833 where: bonds (distance) C4'-P energy: -30.414 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -19.942 flat angles P-C4'-P energy: -11.381 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: 10, replica: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -142.602176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.602176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.602176 (E_RNA) where: Base-Base interactions energy: -50.818 where: short stacking energy: -49.137 Base-Backbone interact. energy: 0.510 local terms energy: -92.293901 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -0.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -476.996064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.996064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.996064 (E_RNA) where: Base-Base interactions energy: -324.419 where: short stacking energy: -144.951 Base-Backbone interact. energy: -0.137 local terms energy: -152.440806 where: bonds (distance) C4'-P energy: -32.226 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -39.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -480.050454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.050454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.050454 (E_RNA) where: Base-Base interactions energy: -330.176 where: short stacking energy: -137.413 Base-Backbone interact. energy: 1.953 local terms energy: -151.827295 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -41.979 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: 10 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -474.281627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.281627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.281627 (E_RNA) where: Base-Base interactions energy: -333.220 where: short stacking energy: -137.856 Base-Backbone interact. energy: -0.577 local terms energy: -140.485039 where: bonds (distance) C4'-P energy: -29.437 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -39.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -413.925646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.925646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.925646 (E_RNA) where: Base-Base interactions energy: -287.687 where: short stacking energy: -126.287 Base-Backbone interact. energy: 0.668 local terms energy: -126.906443 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -33.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -386.593041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.593041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.593041 (E_RNA) where: Base-Base interactions energy: -246.153 where: short stacking energy: -122.018 Base-Backbone interact. energy: -0.347 local terms energy: -140.092815 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -34.950 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: 7 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -346.711382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.711382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.711382 (E_RNA) where: Base-Base interactions energy: -226.718 where: short stacking energy: -104.364 Base-Backbone interact. energy: -0.775 local terms energy: -119.218304 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -24.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -342.931788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.931788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.931788 (E_RNA) where: Base-Base interactions energy: -219.461 where: short stacking energy: -111.976 Base-Backbone interact. energy: -0.275 local terms energy: -123.196232 where: bonds (distance) C4'-P energy: -31.725 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -6.183 tors. eta vs tors. theta energy: -28.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -319.055779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.055779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.055779 (E_RNA) where: Base-Base interactions energy: -193.344 where: short stacking energy: -96.613 Base-Backbone interact. energy: 1.152 local terms energy: -126.863291 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -34.589 flat angles C4'-P-C4' energy: -19.644 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -28.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -146.955021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.955021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.955021 (E_RNA) where: Base-Base interactions energy: -58.583 where: short stacking energy: -41.015 Base-Backbone interact. energy: -0.270 local terms energy: -88.102462 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -10.745 tors. eta vs tors. theta energy: -7.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -125.968413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.968413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.968413 (E_RNA) where: Base-Base interactions energy: -47.475 where: short stacking energy: -34.762 Base-Backbone interact. energy: -0.552 local terms energy: -77.941766 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: 2.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -493.797277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.797277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.797277 (E_RNA) where: Base-Base interactions energy: -334.867 where: short stacking energy: -136.584 Base-Backbone interact. energy: -0.384 local terms energy: -158.546887 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -41.295 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: 3 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -460.676253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.676253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.676253 (E_RNA) where: Base-Base interactions energy: -301.167 where: short stacking energy: -136.082 Base-Backbone interact. energy: -0.087 local terms energy: -159.421991 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -42.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -479.520264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.520264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.520264 (E_RNA) where: Base-Base interactions energy: -324.444 where: short stacking energy: -138.826 Base-Backbone interact. energy: -0.067 local terms energy: -155.009379 where: bonds (distance) C4'-P energy: -30.423 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -41.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -425.060409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.060409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.060409 (E_RNA) where: Base-Base interactions energy: -288.949 where: short stacking energy: -123.183 Base-Backbone interact. energy: 0.257 local terms energy: -136.367679 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -33.567 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: 4 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -375.862565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.862565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.862565 (E_RNA) where: Base-Base interactions energy: -247.689 where: short stacking energy: -122.237 Base-Backbone interact. energy: -0.549 local terms energy: -127.624230 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -29.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -353.158738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.158738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.158738 (E_RNA) where: Base-Base interactions energy: -240.048 where: short stacking energy: -96.160 Base-Backbone interact. energy: -0.139 local terms energy: -112.972128 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -26.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -340.505736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.505736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.505736 (E_RNA) where: Base-Base interactions energy: -203.970 where: short stacking energy: -84.601 Base-Backbone interact. energy: 0.181 local terms energy: -136.717016 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -25.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -317.781048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.781048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.781048 (E_RNA) where: Base-Base interactions energy: -208.267 where: short stacking energy: -93.931 Base-Backbone interact. energy: -0.193 local terms energy: -109.321409 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -18.888 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: 1 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -146.066462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.066462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.066462 (E_RNA) where: Base-Base interactions energy: -56.696 where: short stacking energy: -49.773 Base-Backbone interact. energy: -1.031 local terms energy: -88.338949 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -0.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -138.781155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.781155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.781155 (E_RNA) where: Base-Base interactions energy: -56.529 where: short stacking energy: -40.126 Base-Backbone interact. energy: -0.548 local terms energy: -81.703743 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -3.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -491.665053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.665053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.665053 (E_RNA) where: Base-Base interactions energy: -345.762 where: short stacking energy: -148.479 Base-Backbone interact. energy: 0.020 local terms energy: -145.923681 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -41.562 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: 10 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -466.429906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.429906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.429906 (E_RNA) where: Base-Base interactions energy: -327.503 where: short stacking energy: -139.652 Base-Backbone interact. energy: -1.150 local terms energy: -137.776980 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -39.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -455.660646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.660646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.660646 (E_RNA) where: Base-Base interactions energy: -308.480 where: short stacking energy: -134.952 Base-Backbone interact. energy: 2.585 local terms energy: -149.765893 where: bonds (distance) C4'-P energy: -30.790 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -41.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -427.111498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.111498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.111498 (E_RNA) where: Base-Base interactions energy: -299.519 where: short stacking energy: -124.548 Base-Backbone interact. energy: -0.154 local terms energy: -127.439187 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -30.504 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: 4 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -376.491033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.491033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.491033 (E_RNA) where: Base-Base interactions energy: -241.584 where: short stacking energy: -111.193 Base-Backbone interact. energy: -0.294 local terms energy: -134.613378 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -30.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -379.279692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.279692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.279692 (E_RNA) where: Base-Base interactions energy: -251.384 where: short stacking energy: -117.954 Base-Backbone interact. energy: -1.689 local terms energy: -126.206004 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -30.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -329.610211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.610211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.610211 (E_RNA) where: Base-Base interactions energy: -201.901 where: short stacking energy: -100.758 Base-Backbone interact. energy: -1.075 local terms energy: -126.634179 where: bonds (distance) C4'-P energy: -33.828 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -21.207 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: 2 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -315.672004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.672004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.672004 (E_RNA) where: Base-Base interactions energy: -194.130 where: short stacking energy: -80.864 Base-Backbone interact. energy: -1.094 local terms energy: -120.448756 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -19.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -155.348018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.348018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.348018 (E_RNA) where: Base-Base interactions energy: -54.304 where: short stacking energy: -50.176 Base-Backbone interact. energy: -0.877 local terms energy: -100.166912 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -2.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -127.566451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.566451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.566451 (E_RNA) where: Base-Base interactions energy: -32.211 where: short stacking energy: -32.811 Base-Backbone interact. energy: 1.491 local terms energy: -96.846511 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -31.885 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -1.126 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: 8 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -499.319265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.319265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.319265 (E_RNA) where: Base-Base interactions energy: -340.361 where: short stacking energy: -136.865 Base-Backbone interact. energy: -0.450 local terms energy: -158.508480 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -41.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -472.184216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.184216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.184216 (E_RNA) where: Base-Base interactions energy: -316.812 where: short stacking energy: -141.620 Base-Backbone interact. energy: -0.165 local terms energy: -155.207245 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -38.978 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: 3, replica: 3 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -447.894680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.894680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.894680 (E_RNA) where: Base-Base interactions energy: -306.803 where: short stacking energy: -135.325 Base-Backbone interact. energy: -0.485 local terms energy: -140.606262 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -32.019 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -37.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -418.284802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.284802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.284802 (E_RNA) where: Base-Base interactions energy: -300.223 where: short stacking energy: -122.428 Base-Backbone interact. energy: -0.742 local terms energy: -117.319188 where: bonds (distance) C4'-P energy: -15.732 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -33.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -409.519997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.519997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.519997 (E_RNA) where: Base-Base interactions energy: -264.573 where: short stacking energy: -121.765 Base-Backbone interact. energy: -0.702 local terms energy: -144.244297 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -33.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -350.654721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.654721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.654721 (E_RNA) where: Base-Base interactions energy: -229.241 where: short stacking energy: -101.199 Base-Backbone interact. energy: -0.431 local terms energy: -120.982354 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -25.003 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: 2 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -335.260342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.260342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.260342 (E_RNA) where: Base-Base interactions energy: -203.825 where: short stacking energy: -94.337 Base-Backbone interact. energy: -0.644 local terms energy: -130.791244 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -29.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -293.244706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.244706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.244706 (E_RNA) where: Base-Base interactions energy: -188.122 where: short stacking energy: -72.744 Base-Backbone interact. energy: -1.492 local terms energy: -103.630325 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -21.201 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -12.932 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: 1 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -157.255953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.255953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.255953 (E_RNA) where: Base-Base interactions energy: -65.352 where: short stacking energy: -52.814 Base-Backbone interact. energy: -0.825 local terms energy: -91.078685 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -4.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -150.197907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.197907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.197907 (E_RNA) where: Base-Base interactions energy: -57.879 where: short stacking energy: -46.731 Base-Backbone interact. energy: -0.187 local terms energy: -92.131785 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -0.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -489.842179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.842179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.842179 (E_RNA) where: Base-Base interactions energy: -329.413 where: short stacking energy: -149.180 Base-Backbone interact. energy: -0.272 local terms energy: -160.157081 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -45.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -486.268884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.268884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.268884 (E_RNA) where: Base-Base interactions energy: -331.969 where: short stacking energy: -136.681 Base-Backbone interact. energy: 1.122 local terms energy: -155.422241 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -47.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -443.381955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.381955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.381955 (E_RNA) where: Base-Base interactions energy: -294.503 where: short stacking energy: -130.095 Base-Backbone interact. energy: -0.009 local terms energy: -148.869910 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -36.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -423.043947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.043947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.043947 (E_RNA) where: Base-Base interactions energy: -293.308 where: short stacking energy: -124.310 Base-Backbone interact. energy: -0.414 local terms energy: -129.322885 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -30.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -360.768929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.768929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.768929 (E_RNA) where: Base-Base interactions energy: -231.077 where: short stacking energy: -102.172 Base-Backbone interact. energy: -0.528 local terms energy: -129.163041 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -23.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -338.489793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.489793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.489793 (E_RNA) where: Base-Base interactions energy: -214.395 where: short stacking energy: -108.316 Base-Backbone interact. energy: -0.285 local terms energy: -123.809375 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -29.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -385.775708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.775708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.775708 (E_RNA) where: Base-Base interactions energy: -244.801 where: short stacking energy: -121.713 Base-Backbone interact. energy: -0.005 local terms energy: -140.969189 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -40.500 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: 6 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -289.569545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.569545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.569545 (E_RNA) where: Base-Base interactions energy: -174.115 where: short stacking energy: -78.099 Base-Backbone interact. energy: -0.367 local terms energy: -115.086927 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -20.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -148.651464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.651464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.651464 (E_RNA) where: Base-Base interactions energy: -60.412 where: short stacking energy: -44.765 Base-Backbone interact. energy: -0.397 local terms energy: -87.843008 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -19.127 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -4.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -130.502006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.502006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.502006 (E_RNA) where: Base-Base interactions energy: -43.387 where: short stacking energy: -39.793 Base-Backbone interact. energy: -0.119 local terms energy: -86.996419 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -1.861 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: 1, replica: 10 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -495.516390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.516390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.516390 (E_RNA) where: Base-Base interactions energy: -335.772 where: short stacking energy: -149.381 Base-Backbone interact. energy: -0.670 local terms energy: -159.074823 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -31.337 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -46.216 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: 8 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -477.915029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.915029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.915029 (E_RNA) where: Base-Base interactions energy: -320.433 where: short stacking energy: -129.156 Base-Backbone interact. energy: -0.209 local terms energy: -157.272954 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -35.591 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -37.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -458.042251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.042251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.042251 (E_RNA) where: Base-Base interactions energy: -313.192 where: short stacking energy: -142.981 Base-Backbone interact. energy: -0.034 local terms energy: -144.816162 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -38.130 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: 5 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -438.406110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.406110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.406110 (E_RNA) where: Base-Base interactions energy: -309.757 where: short stacking energy: -132.910 Base-Backbone interact. energy: -0.270 local terms energy: -128.379867 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -37.944 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: 7 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -371.113271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.113271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.113271 (E_RNA) where: Base-Base interactions energy: -235.878 where: short stacking energy: -114.182 Base-Backbone interact. energy: -0.053 local terms energy: -135.181860 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -24.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -339.292278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.292278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.292278 (E_RNA) where: Base-Base interactions energy: -215.537 where: short stacking energy: -105.683 Base-Backbone interact. energy: -0.464 local terms energy: -123.291386 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -27.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -387.854873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.854873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.854873 (E_RNA) where: Base-Base interactions energy: -263.390 where: short stacking energy: -110.625 Base-Backbone interact. energy: -0.581 local terms energy: -123.883755 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -21.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -246.555607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.555607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.555607 (E_RNA) where: Base-Base interactions energy: -143.203 where: short stacking energy: -79.432 Base-Backbone interact. energy: -0.199 local terms energy: -103.153603 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -21.161 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: 1 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -157.008393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.008393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.008393 (E_RNA) where: Base-Base interactions energy: -55.113 where: short stacking energy: -55.113 Base-Backbone interact. energy: -0.541 local terms energy: -101.354396 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -8.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -138.313022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.313022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.313022 (E_RNA) where: Base-Base interactions energy: -51.677 where: short stacking energy: -51.677 Base-Backbone interact. energy: -0.481 local terms energy: -86.154939 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -19.205 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: -9.526 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: 1, replica: 10 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -486.122116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.122116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.122116 (E_RNA) where: Base-Base interactions energy: -337.601 where: short stacking energy: -148.416 Base-Backbone interact. energy: -0.411 local terms energy: -148.109829 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -43.944 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: 445 Temperature: 0.950000 Total energy: -473.381938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.381938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.381938 (E_RNA) where: Base-Base interactions energy: -327.975 where: short stacking energy: -132.531 Base-Backbone interact. energy: -0.559 local terms energy: -144.848306 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -42.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -479.443785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.443785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.443785 (E_RNA) where: Base-Base interactions energy: -317.756 where: short stacking energy: -143.558 Base-Backbone interact. energy: -0.260 local terms energy: -161.426997 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -32.954 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -42.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -442.122448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.122448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.122448 (E_RNA) where: Base-Base interactions energy: -298.961 where: short stacking energy: -130.312 Base-Backbone interact. energy: -0.209 local terms energy: -142.951952 where: bonds (distance) C4'-P energy: -31.169 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -36.716 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: 7 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -392.730902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.730902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.730902 (E_RNA) where: Base-Base interactions energy: -240.769 where: short stacking energy: -111.604 Base-Backbone interact. energy: -0.334 local terms energy: -151.627911 where: bonds (distance) C4'-P energy: -31.010 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -36.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -393.065838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.065838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.065838 (E_RNA) where: Base-Base interactions energy: -259.934 where: short stacking energy: -121.216 Base-Backbone interact. energy: -1.118 local terms energy: -132.014477 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -34.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -320.830102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.830102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.830102 (E_RNA) where: Base-Base interactions energy: -213.983 where: short stacking energy: -93.164 Base-Backbone interact. energy: -0.160 local terms energy: -106.687266 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -15.747 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -22.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -190.031749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.031749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.031749 (E_RNA) where: Base-Base interactions energy: -86.577 where: short stacking energy: -58.289 Base-Backbone interact. energy: 1.078 local terms energy: -104.532382 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -12.751 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: 9, replica: 6 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -261.693046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.693046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.693046 (E_RNA) where: Base-Base interactions energy: -163.861 where: short stacking energy: -77.725 Base-Backbone interact. energy: -0.456 local terms energy: -97.376156 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -13.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -142.301556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.301556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.301556 (E_RNA) where: Base-Base interactions energy: -63.766 where: short stacking energy: -59.626 Base-Backbone interact. energy: 0.065 local terms energy: -78.600284 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: 2.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -509.041927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.041927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.041927 (E_RNA) where: Base-Base interactions energy: -354.875 where: short stacking energy: -145.003 Base-Backbone interact. energy: -1.119 local terms energy: -153.048662 where: bonds (distance) C4'-P energy: -32.294 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -42.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -477.046702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.046702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.046702 (E_RNA) where: Base-Base interactions energy: -328.507 where: short stacking energy: -136.611 Base-Backbone interact. energy: 0.103 local terms energy: -148.642703 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -36.090 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -40.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -457.689998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.689998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.689998 (E_RNA) where: Base-Base interactions energy: -304.499 where: short stacking energy: -132.097 Base-Backbone interact. energy: -0.275 local terms energy: -152.915972 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -37.615 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: 446 Temperature: 1.050000 Total energy: -450.033573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.033573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.033573 (E_RNA) where: Base-Base interactions energy: -302.313 where: short stacking energy: -122.557 Base-Backbone interact. energy: -0.911 local terms energy: -146.810244 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -31.969 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -37.903 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: 446 Temperature: 1.100000 Total energy: -425.171280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.171280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.171280 (E_RNA) where: Base-Base interactions energy: -285.351 where: short stacking energy: -120.277 Base-Backbone interact. energy: -0.761 local terms energy: -139.058947 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -32.301 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: 7 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -382.647224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.647224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.647224 (E_RNA) where: Base-Base interactions energy: -263.774 where: short stacking energy: -123.131 Base-Backbone interact. energy: -0.558 local terms energy: -118.314864 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -30.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -335.783966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.783966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.783966 (E_RNA) where: Base-Base interactions energy: -214.229 where: short stacking energy: -97.052 Base-Backbone interact. energy: 2.635 local terms energy: -124.190292 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -25.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -162.514384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.514384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.514384 (E_RNA) where: Base-Base interactions energy: -74.371 where: short stacking energy: -31.319 Base-Backbone interact. energy: 0.003 local terms energy: -88.146884 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -19.844 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: 9, replica: 6 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -288.682331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.682331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.682331 (E_RNA) where: Base-Base interactions energy: -175.804 where: short stacking energy: -86.525 Base-Backbone interact. energy: -1.207 local terms energy: -111.671009 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -18.754 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -21.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -135.975917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.975917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.975917 (E_RNA) where: Base-Base interactions energy: -60.347 where: short stacking energy: -47.345 Base-Backbone interact. energy: -0.614 local terms energy: -75.015208 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -17.580 flat angles P-C4'-P energy: -16.398 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: 1, replica: 10 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -497.405834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.405834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.405834 (E_RNA) where: Base-Base interactions energy: -350.761 where: short stacking energy: -149.827 Base-Backbone interact. energy: -0.575 local terms energy: -146.069997 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -43.325 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: 5 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -470.602910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.602910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.602910 (E_RNA) where: Base-Base interactions energy: -312.630 where: short stacking energy: -138.347 Base-Backbone interact. energy: -0.844 local terms energy: -157.129438 where: bonds (distance) C4'-P energy: -30.745 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -41.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -464.398369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.398369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.398369 (E_RNA) where: Base-Base interactions energy: -316.119 where: short stacking energy: -137.710 Base-Backbone interact. energy: -1.107 local terms energy: -147.172690 where: bonds (distance) C4'-P energy: -31.541 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -40.471 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: 4 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -427.667362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.667362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.667362 (E_RNA) where: Base-Base interactions energy: -289.082 where: short stacking energy: -136.371 Base-Backbone interact. energy: 0.933 local terms energy: -139.518359 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -32.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -418.133009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.133009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.133009 (E_RNA) where: Base-Base interactions energy: -269.647 where: short stacking energy: -118.854 Base-Backbone interact. energy: -0.288 local terms energy: -148.197630 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -34.929 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: 7 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -387.068235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.068235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.068235 (E_RNA) where: Base-Base interactions energy: -255.920 where: short stacking energy: -113.256 Base-Backbone interact. energy: -0.510 local terms energy: -130.637930 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -31.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -333.424947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.424947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.424947 (E_RNA) where: Base-Base interactions energy: -203.950 where: short stacking energy: -97.150 Base-Backbone interact. energy: -1.416 local terms energy: -128.058764 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -25.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -318.117859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.117859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.117859 (E_RNA) where: Base-Base interactions energy: -201.728 where: short stacking energy: -97.744 Base-Backbone interact. energy: -0.318 local terms energy: -116.072469 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -25.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -173.941790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.941790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.941790 (E_RNA) where: Base-Base interactions energy: -91.279 where: short stacking energy: -56.607 Base-Backbone interact. energy: -0.847 local terms energy: -81.816091 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -3.690 tors. eta vs tors. theta energy: -0.505 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: 9 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -138.355154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.355154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.355154 (E_RNA) where: Base-Base interactions energy: -70.974 where: short stacking energy: -48.063 Base-Backbone interact. energy: 1.222 local terms energy: -68.603319 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -20.648 flat angles P-C4'-P energy: -2.141 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: 5 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -488.037175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.037175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.037175 (E_RNA) where: Base-Base interactions energy: -333.841 where: short stacking energy: -145.857 Base-Backbone interact. energy: -0.890 local terms energy: -153.305851 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -45.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -495.769067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.769067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.769067 (E_RNA) where: Base-Base interactions energy: -341.691 where: short stacking energy: -140.752 Base-Backbone interact. energy: -0.865 local terms energy: -153.212788 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -42.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -418.497340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.497340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.497340 (E_RNA) where: Base-Base interactions energy: -278.259 where: short stacking energy: -130.954 Base-Backbone interact. energy: -0.278 local terms energy: -139.959841 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -32.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -456.453005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.453005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.453005 (E_RNA) where: Base-Base interactions energy: -312.782 where: short stacking energy: -133.000 Base-Backbone interact. energy: -0.209 local terms energy: -143.462176 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -40.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -385.966753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.966753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.966753 (E_RNA) where: Base-Base interactions energy: -261.518 where: short stacking energy: -121.594 Base-Backbone interact. energy: 2.741 local terms energy: -127.189993 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -30.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -407.696096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.696096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.696096 (E_RNA) where: Base-Base interactions energy: -274.149 where: short stacking energy: -115.659 Base-Backbone interact. energy: -0.186 local terms energy: -133.361660 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -35.927 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: 448 Temperature: 1.200000 Total energy: -332.582852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.582852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.582852 (E_RNA) where: Base-Base interactions energy: -205.526 where: short stacking energy: -90.637 Base-Backbone interact. energy: -0.163 local terms energy: -126.893583 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -24.147 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: 2 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -350.735180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.735180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.735180 (E_RNA) where: Base-Base interactions energy: -212.784 where: short stacking energy: -104.012 Base-Backbone interact. energy: -0.030 local terms energy: -137.921214 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -31.407 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: 9, replica: 1 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -186.694616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.694616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.694616 (E_RNA) where: Base-Base interactions energy: -95.164 where: short stacking energy: -53.221 Base-Backbone interact. energy: -0.897 local terms energy: -90.634394 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -10.818 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: 10, replica: 9 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -139.466056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.466056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.466056 (E_RNA) where: Base-Base interactions energy: -51.555 where: short stacking energy: -40.312 Base-Backbone interact. energy: -1.025 local terms energy: -86.885168 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -20.792 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: 4.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -486.902520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.902520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.902520 (E_RNA) where: Base-Base interactions energy: -338.751 where: short stacking energy: -146.065 Base-Backbone interact. energy: -1.131 local terms energy: -147.019675 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -38.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -467.348558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.348558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.348558 (E_RNA) where: Base-Base interactions energy: -324.350 where: short stacking energy: -132.692 Base-Backbone interact. energy: 0.616 local terms energy: -143.614738 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -37.867 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: 3, replica: 4 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -430.200993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.200993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.200993 (E_RNA) where: Base-Base interactions energy: -284.667 where: short stacking energy: -130.364 Base-Backbone interact. energy: -0.183 local terms energy: -145.350862 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -35.337 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -38.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -407.668479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.668479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.668479 (E_RNA) where: Base-Base interactions energy: -275.584 where: short stacking energy: -122.532 Base-Backbone interact. energy: -0.207 local terms energy: -131.877612 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -36.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -457.137411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.137411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.137411 (E_RNA) where: Base-Base interactions energy: -310.672 where: short stacking energy: -121.485 Base-Backbone interact. energy: -0.369 local terms energy: -146.095907 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -40.473 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: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -339.385400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.385400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.385400 (E_RNA) where: Base-Base interactions energy: -208.009 where: short stacking energy: -96.433 Base-Backbone interact. energy: -0.174 local terms energy: -131.202153 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -18.943 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -31.456 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: 7, replica: 3 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -403.628842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.628842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.628842 (E_RNA) where: Base-Base interactions energy: -283.384 where: short stacking energy: -127.333 Base-Backbone interact. energy: 0.673 local terms energy: -120.918147 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -21.284 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -33.689 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: 8, replica: 2 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -298.822394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.822394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.822394 (E_RNA) where: Base-Base interactions energy: -179.639 where: short stacking energy: -89.045 Base-Backbone interact. energy: -1.170 local terms energy: -118.014114 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -24.170 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: 449 Temperature: 1.300000 Total energy: -183.254320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.254320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.254320 (E_RNA) where: Base-Base interactions energy: -75.846 where: short stacking energy: -48.220 Base-Backbone interact. energy: 0.260 local terms energy: -107.668817 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -33.363 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -8.701 tors. eta vs tors. theta energy: -11.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -145.635147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.635147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.635147 (E_RNA) where: Base-Base interactions energy: -44.102 where: short stacking energy: -43.610 Base-Backbone interact. energy: 2.131 local terms energy: -103.664038 where: bonds (distance) C4'-P energy: -31.048 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -5.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -503.679379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.679379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.679379 (E_RNA) where: Base-Base interactions energy: -339.094 where: short stacking energy: -139.534 Base-Backbone interact. energy: -0.125 local terms energy: -164.460774 where: bonds (distance) C4'-P energy: -33.225 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -46.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -453.060960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.060960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.060960 (E_RNA) where: Base-Base interactions energy: -311.899 where: short stacking energy: -129.826 Base-Backbone interact. energy: 0.218 local terms energy: -141.380248 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -37.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -421.942409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.942409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.942409 (E_RNA) where: Base-Base interactions energy: -283.462 where: short stacking energy: -130.872 Base-Backbone interact. energy: -0.261 local terms energy: -138.220066 where: bonds (distance) C4'-P energy: -30.505 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -36.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -406.665499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.665499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.665499 (E_RNA) where: Base-Base interactions energy: -268.233 where: short stacking energy: -132.137 Base-Backbone interact. energy: -0.443 local terms energy: -137.989691 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -39.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -324.704496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.704496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.704496 (E_RNA) where: Base-Base interactions energy: -202.835 where: short stacking energy: -103.534 Base-Backbone interact. energy: 1.295 local terms energy: -123.164725 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -33.441 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: 8 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -422.375209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.375209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.375209 (E_RNA) where: Base-Base interactions energy: -289.202 where: short stacking energy: -115.834 Base-Backbone interact. energy: -0.310 local terms energy: -132.863156 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -23.157 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -35.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -363.175447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.175447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.175447 (E_RNA) where: Base-Base interactions energy: -251.563 where: short stacking energy: -105.902 Base-Backbone interact. energy: 0.639 local terms energy: -112.251452 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -25.222 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: 2 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -292.890489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.890489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.890489 (E_RNA) where: Base-Base interactions energy: -183.903 where: short stacking energy: -80.051 Base-Backbone interact. energy: 2.947 local terms energy: -111.934863 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -14.788 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: 9, replica: 9 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -149.607823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.607823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.607823 (E_RNA) where: Base-Base interactions energy: -63.368 where: short stacking energy: -61.331 Base-Backbone interact. energy: -0.907 local terms energy: -85.333300 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -3.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -142.939593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.939593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.939593 (E_RNA) where: Base-Base interactions energy: -39.769 where: short stacking energy: -37.701 Base-Backbone interact. energy: -0.478 local terms energy: -102.692595 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -21.112 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -9.120 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: 5 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -507.580508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.580508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.580508 (E_RNA) where: Base-Base interactions energy: -355.384 where: short stacking energy: -154.162 Base-Backbone interact. energy: -0.259 local terms energy: -151.937064 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -45.365 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: 4 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -443.116381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.116381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.116381 (E_RNA) where: Base-Base interactions energy: -291.340 where: short stacking energy: -133.380 Base-Backbone interact. energy: -0.087 local terms energy: -151.690216 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -38.422 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: 3, replica: 10 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -438.985879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.985879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.985879 (E_RNA) where: Base-Base interactions energy: -293.575 where: short stacking energy: -131.326 Base-Backbone interact. energy: -0.978 local terms energy: -144.432302 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -34.881 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: 4, replica: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -427.423051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.423051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.423051 (E_RNA) where: Base-Base interactions energy: -285.719 where: short stacking energy: -119.575 Base-Backbone interact. energy: 0.162 local terms energy: -141.865880 where: bonds (distance) C4'-P energy: -31.307 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -34.971 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: 6 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -333.814355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.814355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.814355 (E_RNA) where: Base-Base interactions energy: -206.959 where: short stacking energy: -101.918 Base-Backbone interact. energy: -0.051 local terms energy: -126.804665 where: bonds (distance) C4'-P energy: -28.795 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -21.465 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -26.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -425.800906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.800906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.800906 (E_RNA) where: Base-Base interactions energy: -290.440 where: short stacking energy: -124.191 Base-Backbone interact. energy: -0.801 local terms energy: -134.559594 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -37.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -409.752184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.752184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.752184 (E_RNA) where: Base-Base interactions energy: -275.855 where: short stacking energy: -124.320 Base-Backbone interact. energy: -0.288 local terms energy: -133.608333 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -35.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -292.998762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.998762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.998762 (E_RNA) where: Base-Base interactions energy: -185.555 where: short stacking energy: -89.735 Base-Backbone interact. energy: -0.539 local terms energy: -106.904457 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -19.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -145.887556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.887556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.887556 (E_RNA) where: Base-Base interactions energy: -50.537 where: short stacking energy: -45.197 Base-Backbone interact. energy: 0.557 local terms energy: -95.908485 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -17.411 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: 10, replica: 1 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -147.338393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.338393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.338393 (E_RNA) where: Base-Base interactions energy: -59.425 where: short stacking energy: -46.315 Base-Backbone interact. energy: 1.416 local terms energy: -89.329165 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -20.965 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -3.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -485.809221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.809221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.809221 (E_RNA) where: Base-Base interactions energy: -332.280 where: short stacking energy: -141.485 Base-Backbone interact. energy: -0.798 local terms energy: -152.731365 where: bonds (distance) C4'-P energy: -30.070 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -38.442 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: 4 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -435.449240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.449240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.449240 (E_RNA) where: Base-Base interactions energy: -289.044 where: short stacking energy: -133.898 Base-Backbone interact. energy: -0.279 local terms energy: -146.126693 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -33.279 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -39.308 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: 7 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -428.455788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.455788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.455788 (E_RNA) where: Base-Base interactions energy: -281.563 where: short stacking energy: -137.801 Base-Backbone interact. energy: -0.532 local terms energy: -146.361217 where: bonds (distance) C4'-P energy: -32.719 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -34.366 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: 10 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -425.840190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.840190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.840190 (E_RNA) where: Base-Base interactions energy: -297.446 where: short stacking energy: -119.797 Base-Backbone interact. energy: -0.339 local terms energy: -128.054933 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -35.263 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: 8 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -450.230625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.230625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.230625 (E_RNA) where: Base-Base interactions energy: -313.869 where: short stacking energy: -128.589 Base-Backbone interact. energy: 0.907 local terms energy: -137.268740 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -41.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -335.527658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.527658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.527658 (E_RNA) where: Base-Base interactions energy: -206.974 where: short stacking energy: -102.727 Base-Backbone interact. energy: -0.548 local terms energy: -128.005432 where: bonds (distance) C4'-P energy: -29.122 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -24.136 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: 7, replica: 3 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -396.121145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.121145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.121145 (E_RNA) where: Base-Base interactions energy: -270.895 where: short stacking energy: -107.434 Base-Backbone interact. energy: -0.136 local terms energy: -125.090185 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -28.986 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: 8, replica: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -287.853434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.853434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.853434 (E_RNA) where: Base-Base interactions energy: -180.705 where: short stacking energy: -77.184 Base-Backbone interact. energy: -0.231 local terms energy: -106.917550 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -16.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -159.339730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.339730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.339730 (E_RNA) where: Base-Base interactions energy: -80.843 where: short stacking energy: -51.936 Base-Backbone interact. energy: 0.449 local terms energy: -78.945798 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -16.498 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -1.297 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: 9 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -135.872193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.872193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.872193 (E_RNA) where: Base-Base interactions energy: -57.604 where: short stacking energy: -48.576 Base-Backbone interact. energy: -0.396 local terms energy: -77.873036 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -10.026 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: 1, replica: 5 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -488.977695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.977695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.977695 (E_RNA) where: Base-Base interactions energy: -339.206 where: short stacking energy: -140.376 Base-Backbone interact. energy: -1.043 local terms energy: -148.728075 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -41.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -460.549972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.549972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.549972 (E_RNA) where: Base-Base interactions energy: -304.739 where: short stacking energy: -143.936 Base-Backbone interact. energy: -1.998 local terms energy: -153.812814 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -47.068 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: 4 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -418.963525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.963525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.963525 (E_RNA) where: Base-Base interactions energy: -280.004 where: short stacking energy: -118.611 Base-Backbone interact. energy: -0.297 local terms energy: -138.662475 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -31.176 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: 4, replica: 10 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -446.601311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.601311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.601311 (E_RNA) where: Base-Base interactions energy: -301.404 where: short stacking energy: -121.085 Base-Backbone interact. energy: -0.029 local terms energy: -145.168781 where: bonds (distance) C4'-P energy: -31.278 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -33.542 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: 453 Temperature: 1.100000 Total energy: -436.090776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.090776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.090776 (E_RNA) where: Base-Base interactions energy: -292.942 where: short stacking energy: -114.502 Base-Backbone interact. energy: -0.994 local terms energy: -142.155421 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -35.958 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: 6, replica: 3 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -396.988591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.988591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.988591 (E_RNA) where: Base-Base interactions energy: -270.859 where: short stacking energy: -113.042 Base-Backbone interact. energy: 0.075 local terms energy: -126.204999 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -23.108 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -28.851 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: 6 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -300.672311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.672311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.672311 (E_RNA) where: Base-Base interactions energy: -169.016 where: short stacking energy: -73.118 Base-Backbone interact. energy: 0.147 local terms energy: -131.802995 where: bonds (distance) C4'-P energy: -33.196 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -18.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -311.662279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.662279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.662279 (E_RNA) where: Base-Base interactions energy: -196.174 where: short stacking energy: -82.260 Base-Backbone interact. energy: -0.758 local terms energy: -114.729556 where: bonds (distance) C4'-P energy: -26.042 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -18.769 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: 9, replica: 1 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -155.393175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.393175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.393175 (E_RNA) where: Base-Base interactions energy: -69.176 where: short stacking energy: -50.246 Base-Backbone interact. energy: -0.469 local terms energy: -85.747734 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -10.580 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -4.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -182.484110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.484110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.484110 (E_RNA) where: Base-Base interactions energy: -86.179 where: short stacking energy: -56.891 Base-Backbone interact. energy: -0.559 local terms energy: -95.746957 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -7.092 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: 5 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -495.248055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.248055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.248055 (E_RNA) where: Base-Base interactions energy: -337.184 where: short stacking energy: -145.011 Base-Backbone interact. energy: -0.405 local terms energy: -157.659566 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -34.533 flat angles C4'-P-C4' energy: -35.314 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -40.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -468.531652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.531652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.531652 (E_RNA) where: Base-Base interactions energy: -316.265 where: short stacking energy: -136.327 Base-Backbone interact. energy: -0.102 local terms energy: -152.164522 where: bonds (distance) C4'-P energy: -32.884 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -39.561 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: 4 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -419.574352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.574352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.574352 (E_RNA) where: Base-Base interactions energy: -272.718 where: short stacking energy: -120.755 Base-Backbone interact. energy: 0.578 local terms energy: -147.434933 where: bonds (distance) C4'-P energy: -32.334 bonds (distance) P-C4' energy: -33.375 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -29.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -449.772202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.772202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.772202 (E_RNA) where: Base-Base interactions energy: -294.311 where: short stacking energy: -132.004 Base-Backbone interact. energy: -0.634 local terms energy: -154.827017 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -35.432 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -39.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -422.502820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.502820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.502820 (E_RNA) where: Base-Base interactions energy: -277.436 where: short stacking energy: -122.012 Base-Backbone interact. energy: 0.220 local terms energy: -145.287405 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -36.344 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: 454 Temperature: 1.150000 Total energy: -404.427799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.427799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.427799 (E_RNA) where: Base-Base interactions energy: -275.907 where: short stacking energy: -114.570 Base-Backbone interact. energy: -0.232 local terms energy: -128.288578 where: bonds (distance) C4'-P energy: -33.654 bonds (distance) P-C4' energy: -15.182 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -31.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -332.560544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.560544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.560544 (E_RNA) where: Base-Base interactions energy: -204.369 where: short stacking energy: -88.964 Base-Backbone interact. energy: -0.692 local terms energy: -127.499528 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -26.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -279.256543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.256543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.256543 (E_RNA) where: Base-Base interactions energy: -174.939 where: short stacking energy: -77.697 Base-Backbone interact. energy: 0.675 local terms energy: -104.992542 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -11.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -137.088616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.088616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.088616 (E_RNA) where: Base-Base interactions energy: -47.575 where: short stacking energy: -43.235 Base-Backbone interact. energy: 0.452 local terms energy: -89.965540 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -18.569 flat angles P-C4'-P energy: -19.156 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: 10, replica: 1 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -141.211016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.211016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.211016 (E_RNA) where: Base-Base interactions energy: -57.796 where: short stacking energy: -45.820 Base-Backbone interact. energy: -0.127 local terms energy: -83.287787 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -12.727 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: 5 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -485.214401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.214401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.214401 (E_RNA) where: Base-Base interactions energy: -323.379 where: short stacking energy: -148.531 Base-Backbone interact. energy: 3.103 local terms energy: -164.938193 where: bonds (distance) C4'-P energy: -35.360 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -43.008 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: 2, replica: 7 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -479.751076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.751076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.751076 (E_RNA) where: Base-Base interactions energy: -320.873 where: short stacking energy: -144.189 Base-Backbone interact. energy: -0.117 local terms energy: -158.760493 where: bonds (distance) C4'-P energy: -31.846 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -35.500 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -42.777 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: 4 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -413.962965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.962965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.962965 (E_RNA) where: Base-Base interactions energy: -281.379 where: short stacking energy: -121.126 Base-Backbone interact. energy: 0.042 local terms energy: -132.625255 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -32.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -447.863236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.863236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.863236 (E_RNA) where: Base-Base interactions energy: -300.027 where: short stacking energy: -125.002 Base-Backbone interact. energy: -0.419 local terms energy: -147.417814 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -39.196 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: 10 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -437.901048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.901048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.901048 (E_RNA) where: Base-Base interactions energy: -288.036 where: short stacking energy: -126.390 Base-Backbone interact. energy: -0.145 local terms energy: -149.720133 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -39.690 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: 6, replica: 2 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -361.120024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.120024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.120024 (E_RNA) where: Base-Base interactions energy: -223.037 where: short stacking energy: -116.329 Base-Backbone interact. energy: 0.119 local terms energy: -138.201919 where: bonds (distance) C4'-P energy: -31.887 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -31.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -392.026054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.026054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.026054 (E_RNA) where: Base-Base interactions energy: -256.601 where: short stacking energy: -104.490 Base-Backbone interact. energy: -0.284 local terms energy: -135.140598 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -33.136 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: 6 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -260.957159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.957159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.957159 (E_RNA) where: Base-Base interactions energy: -162.048 where: short stacking energy: -61.814 Base-Backbone interact. energy: -0.772 local terms energy: -98.137561 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -22.654 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -6.380 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: 9, replica: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -142.138435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.138435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.138435 (E_RNA) where: Base-Base interactions energy: -61.404 where: short stacking energy: -35.192 Base-Backbone interact. energy: -0.632 local terms energy: -80.102535 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -14.291 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: 4.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -132.876635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.876635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.876635 (E_RNA) where: Base-Base interactions energy: -55.534 where: short stacking energy: -35.454 Base-Backbone interact. energy: -1.319 local terms energy: -76.023699 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -8.192 tors. eta vs tors. theta energy: 4.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -497.742397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.742397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.742397 (E_RNA) where: Base-Base interactions energy: -334.072 where: short stacking energy: -139.917 Base-Backbone interact. energy: -1.119 local terms energy: -162.551872 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -42.193 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: 5 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -481.622454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.622454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.622454 (E_RNA) where: Base-Base interactions energy: -326.907 where: short stacking energy: -145.059 Base-Backbone interact. energy: -0.260 local terms energy: -154.455126 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -40.484 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: 456 Temperature: 1.000000 Total energy: -454.526502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.526502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.526502 (E_RNA) where: Base-Base interactions energy: -304.046 where: short stacking energy: -132.684 Base-Backbone interact. energy: -1.042 local terms energy: -149.438145 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -43.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -400.096295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.096295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.096295 (E_RNA) where: Base-Base interactions energy: -262.862 where: short stacking energy: -112.403 Base-Backbone interact. energy: -0.297 local terms energy: -136.937726 where: bonds (distance) C4'-P energy: -32.818 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -30.259 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: 5, replica: 10 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -413.062142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.062142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.062142 (E_RNA) where: Base-Base interactions energy: -273.213 where: short stacking energy: -117.508 Base-Backbone interact. energy: -0.229 local terms energy: -139.619710 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -32.093 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -33.171 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: 2 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -351.890746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.890746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.890746 (E_RNA) where: Base-Base interactions energy: -222.354 where: short stacking energy: -112.941 Base-Backbone interact. energy: -0.510 local terms energy: -129.027218 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -30.923 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -25.176 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: 456 Temperature: 1.200000 Total energy: -391.734177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.734177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.734177 (E_RNA) where: Base-Base interactions energy: -267.751 where: short stacking energy: -115.637 Base-Backbone interact. energy: -0.061 local terms energy: -123.921951 where: bonds (distance) C4'-P energy: -13.062 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -33.423 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: 6 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -283.203559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.203559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.203559 (E_RNA) where: Base-Base interactions energy: -173.245 where: short stacking energy: -78.244 Base-Backbone interact. energy: -0.163 local terms energy: -109.794920 where: bonds (distance) C4'-P energy: -31.146 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -20.404 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -15.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -150.200972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.200972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.200972 (E_RNA) where: Base-Base interactions energy: -57.533 where: short stacking energy: -47.444 Base-Backbone interact. energy: -0.557 local terms energy: -92.110916 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -18.450 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -0.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -131.335294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.335294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.335294 (E_RNA) where: Base-Base interactions energy: -39.146 where: short stacking energy: -35.511 Base-Backbone interact. energy: -0.336 local terms energy: -91.853695 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -10.067 tors. eta vs tors. theta energy: -8.537 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: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -487.156794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.156794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.156794 (E_RNA) where: Base-Base interactions energy: -331.771 where: short stacking energy: -149.052 Base-Backbone interact. energy: -0.658 local terms energy: -154.727655 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -32.815 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -40.981 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: 8 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -460.052629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.052629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.052629 (E_RNA) where: Base-Base interactions energy: -309.368 where: short stacking energy: -138.878 Base-Backbone interact. energy: -0.522 local terms energy: -150.162568 where: bonds (distance) C4'-P energy: -34.372 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -38.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -454.719204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.719204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.719204 (E_RNA) where: Base-Base interactions energy: -303.717 where: short stacking energy: -134.767 Base-Backbone interact. energy: 1.906 local terms energy: -152.907953 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -34.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -400.195943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.195943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.195943 (E_RNA) where: Base-Base interactions energy: -269.954 where: short stacking energy: -123.909 Base-Backbone interact. energy: -0.231 local terms energy: -130.011409 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -30.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -426.568557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.568557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.568557 (E_RNA) where: Base-Base interactions energy: -285.625 where: short stacking energy: -121.344 Base-Backbone interact. energy: -1.140 local terms energy: -139.802844 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -34.744 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: 3 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -382.270385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.270385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.270385 (E_RNA) where: Base-Base interactions energy: -261.396 where: short stacking energy: -116.415 Base-Backbone interact. energy: -0.077 local terms energy: -120.797360 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -28.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -330.822362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.822362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.822362 (E_RNA) where: Base-Base interactions energy: -206.363 where: short stacking energy: -100.981 Base-Backbone interact. energy: 0.155 local terms energy: -124.615065 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -23.186 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: 6 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -300.526727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.526727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.526727 (E_RNA) where: Base-Base interactions energy: -172.283 where: short stacking energy: -90.266 Base-Backbone interact. energy: -0.329 local terms energy: -127.914561 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -20.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -139.569772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.569772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.569772 (E_RNA) where: Base-Base interactions energy: -55.948 where: short stacking energy: -55.948 Base-Backbone interact. energy: -0.543 local terms energy: -83.078289 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -17.083 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -3.013 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: 9 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -133.454789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.454789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.454789 (E_RNA) where: Base-Base interactions energy: -51.310 where: short stacking energy: -34.839 Base-Backbone interact. energy: -0.087 local terms energy: -82.057873 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -21.722 flat angles P-C4'-P energy: -8.760 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: 1, replica: 8 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -478.247750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.247750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.247750 (E_RNA) where: Base-Base interactions energy: -317.401 where: short stacking energy: -146.500 Base-Backbone interact. energy: -0.005 local terms energy: -160.842036 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -36.762 flat angles C4'-P-C4' energy: -35.270 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -46.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -469.341717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.341717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.341717 (E_RNA) where: Base-Base interactions energy: -317.285 where: short stacking energy: -132.364 Base-Backbone interact. energy: -0.494 local terms energy: -151.562966 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -34.210 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -39.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -428.175258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.175258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.175258 (E_RNA) where: Base-Base interactions energy: -288.903 where: short stacking energy: -122.377 Base-Backbone interact. energy: -0.338 local terms energy: -138.934752 where: bonds (distance) C4'-P energy: -32.228 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -26.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -434.343832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.343832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.343832 (E_RNA) where: Base-Base interactions energy: -296.701 where: short stacking energy: -124.618 Base-Backbone interact. energy: -0.308 local terms energy: -137.334761 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -33.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -409.059277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.059277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.059277 (E_RNA) where: Base-Base interactions energy: -272.521 where: short stacking energy: -118.675 Base-Backbone interact. energy: -0.638 local terms energy: -135.900095 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -32.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -411.036734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.036734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.036734 (E_RNA) where: Base-Base interactions energy: -278.065 where: short stacking energy: -120.141 Base-Backbone interact. energy: -0.390 local terms energy: -132.581557 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -31.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -284.562931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.562931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.562931 (E_RNA) where: Base-Base interactions energy: -178.910 where: short stacking energy: -82.971 Base-Backbone interact. energy: -0.736 local terms energy: -104.916485 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -15.962 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: 8, replica: 2 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -326.756626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.756626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.756626 (E_RNA) where: Base-Base interactions energy: -204.023 where: short stacking energy: -97.330 Base-Backbone interact. energy: -0.034 local terms energy: -122.699892 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -22.830 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -30.094 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: 458 Temperature: 1.300000 Total energy: -132.975240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.975240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.975240 (E_RNA) where: Base-Base interactions energy: -39.130 where: short stacking energy: -28.139 Base-Backbone interact. energy: -1.002 local terms energy: -92.842946 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: 4.683 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: 1 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -132.613173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.613173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.613173 (E_RNA) where: Base-Base interactions energy: -53.871 where: short stacking energy: -48.911 Base-Backbone interact. energy: -0.179 local terms energy: -78.563501 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -10.795 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: 1, replica: 8 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -488.381870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.381870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.381870 (E_RNA) where: Base-Base interactions energy: -329.657 where: short stacking energy: -134.468 Base-Backbone interact. energy: -0.850 local terms energy: -157.874218 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -27.830 tors. eta vs tors. theta energy: -41.321 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: 7 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -468.455037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.455037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.455037 (E_RNA) where: Base-Base interactions energy: -309.138 where: short stacking energy: -143.085 Base-Backbone interact. energy: -0.114 local terms energy: -159.203143 where: bonds (distance) C4'-P energy: -33.239 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -43.181 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: 3, replica: 4 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -435.931756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.931756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.931756 (E_RNA) where: Base-Base interactions energy: -296.956 where: short stacking energy: -137.218 Base-Backbone interact. energy: -1.979 local terms energy: -136.995831 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -35.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -435.518617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.518617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.518617 (E_RNA) where: Base-Base interactions energy: -282.630 where: short stacking energy: -124.583 Base-Backbone interact. energy: -0.163 local terms energy: -152.725737 where: bonds (distance) C4'-P energy: -30.431 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -36.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -435.743535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.743535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.743535 (E_RNA) where: Base-Base interactions energy: -293.027 where: short stacking energy: -125.726 Base-Backbone interact. energy: 1.140 local terms energy: -143.856172 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -37.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -404.561980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.561980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.561980 (E_RNA) where: Base-Base interactions energy: -266.607 where: short stacking energy: -125.823 Base-Backbone interact. energy: 1.873 local terms energy: -139.828430 where: bonds (distance) C4'-P energy: -31.805 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -33.549 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: 6 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -335.098243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.098243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.098243 (E_RNA) where: Base-Base interactions energy: -216.614 where: short stacking energy: -94.143 Base-Backbone interact. energy: 0.346 local terms energy: -118.830918 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -22.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -332.135146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.135146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.135146 (E_RNA) where: Base-Base interactions energy: -212.833 where: short stacking energy: -96.769 Base-Backbone interact. energy: -0.053 local terms energy: -119.249004 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -25.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -141.035709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.035709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.035709 (E_RNA) where: Base-Base interactions energy: -46.799 where: short stacking energy: -41.587 Base-Backbone interact. energy: -0.178 local terms energy: -94.058948 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -13.764 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: 10, replica: 1 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -147.544970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.544970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.544970 (E_RNA) where: Base-Base interactions energy: -57.885 where: short stacking energy: -57.311 Base-Backbone interact. energy: 0.095 local terms energy: -89.755579 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -14.248 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: 8 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -483.819176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.819176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.819176 (E_RNA) where: Base-Base interactions energy: -322.153 where: short stacking energy: -135.146 Base-Backbone interact. energy: -0.474 local terms energy: -161.192308 where: bonds (distance) C4'-P energy: -30.951 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -35.688 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -42.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -486.280808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.280808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.280808 (E_RNA) where: Base-Base interactions energy: -332.830 where: short stacking energy: -133.206 Base-Backbone interact. energy: -0.050 local terms energy: -153.400667 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -38.905 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: 3 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -439.028279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.028279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.028279 (E_RNA) where: Base-Base interactions energy: -291.045 where: short stacking energy: -129.488 Base-Backbone interact. energy: -0.207 local terms energy: -147.776170 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -33.980 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -38.093 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: 4 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -441.188091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.188091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.188091 (E_RNA) where: Base-Base interactions energy: -303.312 where: short stacking energy: -141.154 Base-Backbone interact. energy: 2.599 local terms energy: -140.474799 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -33.315 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: 460 Temperature: 1.100000 Total energy: -445.551921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.551921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.551921 (E_RNA) where: Base-Base interactions energy: -289.295 where: short stacking energy: -126.698 Base-Backbone interact. energy: -0.406 local terms energy: -155.851586 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -40.842 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: 10 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -414.240036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.240036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.240036 (E_RNA) where: Base-Base interactions energy: -283.771 where: short stacking energy: -121.928 Base-Backbone interact. energy: -0.176 local terms energy: -130.293348 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -38.297 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: 7, replica: 2 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -349.548557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.548557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.548557 (E_RNA) where: Base-Base interactions energy: -223.489 where: short stacking energy: -112.372 Base-Backbone interact. energy: 0.581 local terms energy: -126.639795 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -32.406 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: 6 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -328.205790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.205790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.205790 (E_RNA) where: Base-Base interactions energy: -190.140 where: short stacking energy: -94.445 Base-Backbone interact. energy: -1.289 local terms energy: -136.776081 where: bonds (distance) C4'-P energy: -31.551 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -29.771 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: 9 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -134.053892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.053892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.053892 (E_RNA) where: Base-Base interactions energy: -42.995 where: short stacking energy: -25.999 Base-Backbone interact. energy: -0.279 local terms energy: -90.779601 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -14.459 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: 10, replica: 1 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -145.829449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.829449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.829449 (E_RNA) where: Base-Base interactions energy: -49.870 where: short stacking energy: -40.189 Base-Backbone interact. energy: 0.642 local terms energy: -96.601282 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -1.673 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: 1, replica: 8 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -480.241353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.241353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.241353 (E_RNA) where: Base-Base interactions energy: -327.230 where: short stacking energy: -125.359 Base-Backbone interact. energy: -0.226 local terms energy: -152.784715 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -37.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -468.816568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.816568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.816568 (E_RNA) where: Base-Base interactions energy: -319.124 where: short stacking energy: -130.412 Base-Backbone interact. energy: -0.270 local terms energy: -149.422199 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -37.653 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: 7 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -477.377023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.377023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.377023 (E_RNA) where: Base-Base interactions energy: -325.954 where: short stacking energy: -144.289 Base-Backbone interact. energy: 0.340 local terms energy: -151.762571 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -35.780 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -42.475 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: 4, replica: 5 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -440.440390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.440390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.440390 (E_RNA) where: Base-Base interactions energy: -302.441 where: short stacking energy: -130.992 Base-Backbone interact. energy: 0.363 local terms energy: -138.362815 where: bonds (distance) C4'-P energy: -30.671 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -37.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -435.997371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.997371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.997371 (E_RNA) where: Base-Base interactions energy: -287.921 where: short stacking energy: -114.604 Base-Backbone interact. energy: -1.180 local terms energy: -146.896139 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -35.882 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -31.026 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: 10 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -425.915504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.915504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.915504 (E_RNA) where: Base-Base interactions energy: -278.460 where: short stacking energy: -117.756 Base-Backbone interact. energy: -0.955 local terms energy: -146.500494 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -36.046 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -34.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -340.633535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.633535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.633535 (E_RNA) where: Base-Base interactions energy: -213.852 where: short stacking energy: -93.017 Base-Backbone interact. energy: 1.193 local terms energy: -127.974232 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -25.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -322.222302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.222302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.222302 (E_RNA) where: Base-Base interactions energy: -211.641 where: short stacking energy: -90.117 Base-Backbone interact. energy: 2.341 local terms energy: -112.922418 where: bonds (distance) C4'-P energy: -28.539 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -21.461 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: 9 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -184.018880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.018880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.018880 (E_RNA) where: Base-Base interactions energy: -87.742 where: short stacking energy: -57.485 Base-Backbone interact. energy: -0.074 local terms energy: -96.202330 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -20.740 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -9.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -128.634380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.634380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.634380 (E_RNA) where: Base-Base interactions energy: -44.563 where: short stacking energy: -38.730 Base-Backbone interact. energy: -0.756 local terms energy: -83.314876 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -15.542 flat angles P-C4'-P energy: -14.718 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: 1, replica: 3 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -465.118398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.118398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.118398 (E_RNA) where: Base-Base interactions energy: -317.459 where: short stacking energy: -139.573 Base-Backbone interact. energy: -0.362 local terms energy: -147.297203 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -33.613 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -38.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -473.850212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.850212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.850212 (E_RNA) where: Base-Base interactions energy: -310.802 where: short stacking energy: -128.489 Base-Backbone interact. energy: -0.515 local terms energy: -162.532738 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -37.250 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -39.797 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: 7 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -463.583416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.583416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.583416 (E_RNA) where: Base-Base interactions energy: -307.658 where: short stacking energy: -144.041 Base-Backbone interact. energy: -0.113 local terms energy: -155.812300 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -43.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -457.169016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.169016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.169016 (E_RNA) where: Base-Base interactions energy: -314.308 where: short stacking energy: -134.008 Base-Backbone interact. energy: -0.495 local terms energy: -142.365622 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -42.080 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: 5, replica: 4 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -427.826561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.826561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.826561 (E_RNA) where: Base-Base interactions energy: -302.427 where: short stacking energy: -122.223 Base-Backbone interact. energy: -0.988 local terms energy: -124.411759 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: -33.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -398.347462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.347462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.347462 (E_RNA) where: Base-Base interactions energy: -261.607 where: short stacking energy: -105.686 Base-Backbone interact. energy: -0.424 local terms energy: -136.317149 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -31.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -343.540194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.540194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.540194 (E_RNA) where: Base-Base interactions energy: -214.202 where: short stacking energy: -95.068 Base-Backbone interact. energy: 1.573 local terms energy: -130.911289 where: bonds (distance) C4'-P energy: -30.689 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -29.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -300.076250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.076250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.076250 (E_RNA) where: Base-Base interactions energy: -181.561 where: short stacking energy: -77.929 Base-Backbone interact. energy: -0.455 local terms energy: -118.060455 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -20.481 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -19.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -191.861696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.861696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.861696 (E_RNA) where: Base-Base interactions energy: -99.470 where: short stacking energy: -57.650 Base-Backbone interact. energy: 1.308 local terms energy: -93.700304 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -22.979 flat angles P-C4'-P energy: -17.107 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: 10, replica: 1 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -152.264622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.264622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.264622 (E_RNA) where: Base-Base interactions energy: -55.391 where: short stacking energy: -41.366 Base-Backbone interact. energy: -0.601 local terms energy: -96.272939 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -9.697 tors. eta vs tors. theta energy: -4.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -459.038121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.038121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.038121 (E_RNA) where: Base-Base interactions energy: -306.543 where: short stacking energy: -131.981 Base-Backbone interact. energy: 0.838 local terms energy: -153.333203 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -37.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -478.771663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.771663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.771663 (E_RNA) where: Base-Base interactions energy: -322.810 where: short stacking energy: -130.200 Base-Backbone interact. energy: -0.477 local terms energy: -155.484331 where: bonds (distance) C4'-P energy: -30.107 bonds (distance) P-C4' energy: -35.123 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -40.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -444.514199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.514199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.514199 (E_RNA) where: Base-Base interactions energy: -299.519 where: short stacking energy: -148.453 Base-Backbone interact. energy: -0.412 local terms energy: -144.583216 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -44.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -450.723999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.723999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.723999 (E_RNA) where: Base-Base interactions energy: -303.278 where: short stacking energy: -126.217 Base-Backbone interact. energy: -0.634 local terms energy: -146.811838 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -40.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -416.660445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.660445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.660445 (E_RNA) where: Base-Base interactions energy: -279.594 where: short stacking energy: -117.121 Base-Backbone interact. energy: -0.375 local terms energy: -136.692165 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -33.104 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -34.519 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: 10 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -409.182908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.182908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.182908 (E_RNA) where: Base-Base interactions energy: -277.229 where: short stacking energy: -119.255 Base-Backbone interact. energy: -0.377 local terms energy: -131.576628 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -35.575 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: 2 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -327.627580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.627580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.627580 (E_RNA) where: Base-Base interactions energy: -199.714 where: short stacking energy: -100.919 Base-Backbone interact. energy: -0.145 local terms energy: -127.768929 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -26.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -288.970001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.970001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.970001 (E_RNA) where: Base-Base interactions energy: -180.897 where: short stacking energy: -89.356 Base-Backbone interact. energy: -0.302 local terms energy: -107.771150 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -18.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -142.020021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.020021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.020021 (E_RNA) where: Base-Base interactions energy: -52.122 where: short stacking energy: -44.011 Base-Backbone interact. energy: -0.368 local terms energy: -89.530099 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -13.727 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: 10, replica: 1 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -175.548496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.548496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.548496 (E_RNA) where: Base-Base interactions energy: -87.105 where: short stacking energy: -58.284 Base-Backbone interact. energy: -0.415 local terms energy: -88.028181 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -17.046 flat angles C4'-P-C4' energy: -20.619 flat angles P-C4'-P energy: -14.208 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: 1, replica: 8 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -480.573540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.573540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.573540 (E_RNA) where: Base-Base interactions energy: -322.502 where: short stacking energy: -143.346 Base-Backbone interact. energy: -0.783 local terms energy: -157.289069 where: bonds (distance) C4'-P energy: -27.363 bonds (distance) P-C4' energy: -35.536 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -43.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -452.782480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.782480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.782480 (E_RNA) where: Base-Base interactions energy: -300.582 where: short stacking energy: -133.772 Base-Backbone interact. energy: 0.302 local terms energy: -152.502292 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -40.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -457.020975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.020975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.020975 (E_RNA) where: Base-Base interactions energy: -315.672 where: short stacking energy: -138.534 Base-Backbone interact. energy: -0.304 local terms energy: -141.044634 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -35.964 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -32.993 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: 7 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -463.981372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.981372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.981372 (E_RNA) where: Base-Base interactions energy: -312.195 where: short stacking energy: -134.892 Base-Backbone interact. energy: 1.201 local terms energy: -152.987339 where: bonds (distance) C4'-P energy: -32.070 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -43.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -428.533138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.533138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.533138 (E_RNA) where: Base-Base interactions energy: -282.891 where: short stacking energy: -116.843 Base-Backbone interact. energy: -0.298 local terms energy: -145.344610 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -34.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -380.021973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.021973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.021973 (E_RNA) where: Base-Base interactions energy: -243.229 where: short stacking energy: -97.585 Base-Backbone interact. energy: -0.305 local terms energy: -136.487848 where: bonds (distance) C4'-P energy: -30.448 bonds (distance) P-C4' energy: -35.283 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -20.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -327.532650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.532650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.532650 (E_RNA) where: Base-Base interactions energy: -204.029 where: short stacking energy: -94.323 Base-Backbone interact. energy: -1.052 local terms energy: -122.451499 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -21.490 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: 8, replica: 6 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -282.142712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.142712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.142712 (E_RNA) where: Base-Base interactions energy: -166.965 where: short stacking energy: -76.462 Base-Backbone interact. energy: -0.512 local terms energy: -114.666083 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -13.703 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: 1 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -195.628150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.628150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.628150 (E_RNA) where: Base-Base interactions energy: -102.513 where: short stacking energy: -65.368 Base-Backbone interact. energy: -1.191 local terms energy: -91.924123 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -21.929 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -15.577 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: 9 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -135.697827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.697827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.697827 (E_RNA) where: Base-Base interactions energy: -54.797 where: short stacking energy: -37.155 Base-Backbone interact. energy: 0.016 local terms energy: -80.917218 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: 3.462 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: 1, replica: 8 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -481.266504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.266504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.266504 (E_RNA) where: Base-Base interactions energy: -312.483 where: short stacking energy: -142.348 Base-Backbone interact. energy: -0.323 local terms energy: -168.460831 where: bonds (distance) C4'-P energy: -32.191 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -35.286 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -44.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -468.678057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.678057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.678057 (E_RNA) where: Base-Base interactions energy: -316.279 where: short stacking energy: -148.050 Base-Backbone interact. energy: -0.139 local terms energy: -152.260756 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -47.346 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: 3, replica: 3 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -459.446917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.446917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.446917 (E_RNA) where: Base-Base interactions energy: -309.199 where: short stacking energy: -131.038 Base-Backbone interact. energy: -1.548 local terms energy: -148.699365 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -32.580 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -39.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -461.531895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.531895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.531895 (E_RNA) where: Base-Base interactions energy: -314.576 where: short stacking energy: -125.028 Base-Backbone interact. energy: 1.296 local terms energy: -148.252113 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -32.414 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -39.852 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: 5, replica: 10 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -428.167400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.167400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.167400 (E_RNA) where: Base-Base interactions energy: -281.388 where: short stacking energy: -124.595 Base-Backbone interact. energy: -0.060 local terms energy: -146.719243 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -36.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -376.474881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.474881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.474881 (E_RNA) where: Base-Base interactions energy: -263.174 where: short stacking energy: -108.766 Base-Backbone interact. energy: -0.201 local terms energy: -113.099948 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -18.706 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: 2 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -313.519093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.519093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.519093 (E_RNA) where: Base-Base interactions energy: -191.765 where: short stacking energy: -88.376 Base-Backbone interact. energy: -0.473 local terms energy: -121.280873 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -25.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -253.818884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.818884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.818884 (E_RNA) where: Base-Base interactions energy: -155.081 where: short stacking energy: -74.665 Base-Backbone interact. energy: -1.162 local terms energy: -97.575928 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -9.292 tors. eta vs tors. theta energy: -17.136 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: 465 Temperature: 1.300000 Total energy: -197.975897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.975897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.975897 (E_RNA) where: Base-Base interactions energy: -111.836 where: short stacking energy: -60.180 Base-Backbone interact. energy: -0.969 local terms energy: -85.170825 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -9.516 tors. eta vs tors. theta energy: -7.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -129.706588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.706588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.706588 (E_RNA) where: Base-Base interactions energy: -46.477 where: short stacking energy: -39.996 Base-Backbone interact. energy: -0.256 local terms energy: -82.973156 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -16.266 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: 0.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -479.621559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.621559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.621559 (E_RNA) where: Base-Base interactions energy: -331.321 where: short stacking energy: -130.876 Base-Backbone interact. energy: 1.009 local terms energy: -149.309744 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -37.264 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: 2, replica: 8 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -471.592858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.592858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.592858 (E_RNA) where: Base-Base interactions energy: -312.999 where: short stacking energy: -138.818 Base-Backbone interact. energy: -0.065 local terms energy: -158.529363 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -32.971 flat angles C4'-P-C4' energy: -34.976 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -41.800 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: 3, replica: 3 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -458.198356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.198356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.198356 (E_RNA) where: Base-Base interactions energy: -314.982 where: short stacking energy: -131.322 Base-Backbone interact. energy: 0.286 local terms energy: -143.502110 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -36.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -466.597066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.597066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.597066 (E_RNA) where: Base-Base interactions energy: -313.652 where: short stacking energy: -139.361 Base-Backbone interact. energy: -0.635 local terms energy: -152.309115 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -45.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -426.526381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.526381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.526381 (E_RNA) where: Base-Base interactions energy: -289.998 where: short stacking energy: -117.843 Base-Backbone interact. energy: -1.281 local terms energy: -135.247443 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -34.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -396.821993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.821993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.821993 (E_RNA) where: Base-Base interactions energy: -270.259 where: short stacking energy: -106.448 Base-Backbone interact. energy: -0.335 local terms energy: -126.228128 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -26.907 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: 7, replica: 2 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -318.768273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.768273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.768273 (E_RNA) where: Base-Base interactions energy: -202.754 where: short stacking energy: -93.192 Base-Backbone interact. energy: -0.619 local terms energy: -115.395364 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -21.944 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: 6 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -253.407910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.407910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.407910 (E_RNA) where: Base-Base interactions energy: -159.098 where: short stacking energy: -73.451 Base-Backbone interact. energy: -0.678 local terms energy: -93.632249 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -9.103 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: 9, replica: 1 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -223.069300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.069300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.069300 (E_RNA) where: Base-Base interactions energy: -128.932 where: short stacking energy: -67.818 Base-Backbone interact. energy: 0.254 local terms energy: -94.391909 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -5.743 tors. eta vs tors. theta energy: -11.910 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: 9 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -135.159126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.159126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.159126 (E_RNA) where: Base-Base interactions energy: -45.098 where: short stacking energy: -43.241 Base-Backbone interact. energy: 1.661 local terms energy: -91.722177 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -5.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -491.476810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.476810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.476810 (E_RNA) where: Base-Base interactions energy: -331.887 where: short stacking energy: -136.158 Base-Backbone interact. energy: 1.966 local terms energy: -161.555885 where: bonds (distance) C4'-P energy: -30.307 bonds (distance) P-C4' energy: -33.059 flat angles C4'-P-C4' energy: -37.283 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -43.364 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: 467 Temperature: 0.950000 Total energy: -467.320647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.320647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.320647 (E_RNA) where: Base-Base interactions energy: -312.490 where: short stacking energy: -140.764 Base-Backbone interact. energy: -0.074 local terms energy: -154.756947 where: bonds (distance) C4'-P energy: -32.379 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -38.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -472.057054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.057054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.057054 (E_RNA) where: Base-Base interactions energy: -315.099 where: short stacking energy: -137.941 Base-Backbone interact. energy: -0.419 local terms energy: -156.538956 where: bonds (distance) C4'-P energy: -34.554 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -40.044 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: 4, replica: 7 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -464.574496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.574496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.574496 (E_RNA) where: Base-Base interactions energy: -310.264 where: short stacking energy: -137.113 Base-Backbone interact. energy: -0.482 local terms energy: -153.828292 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -34.501 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -42.232 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: 5, replica: 10 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -396.871726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.871726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.871726 (E_RNA) where: Base-Base interactions energy: -257.968 where: short stacking energy: -114.083 Base-Backbone interact. energy: -0.376 local terms energy: -138.527811 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -33.159 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -28.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -381.920350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.920350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.920350 (E_RNA) where: Base-Base interactions energy: -246.767 where: short stacking energy: -112.686 Base-Backbone interact. energy: -0.411 local terms energy: -134.742434 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -28.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -334.311121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.311121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.311121 (E_RNA) where: Base-Base interactions energy: -210.509 where: short stacking energy: -92.141 Base-Backbone interact. energy: -0.531 local terms energy: -123.270985 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -24.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -274.783286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.783286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.783286 (E_RNA) where: Base-Base interactions energy: -163.091 where: short stacking energy: -73.154 Base-Backbone interact. energy: -0.333 local terms energy: -111.359605 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -16.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -180.305901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.305901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.305901 (E_RNA) where: Base-Base interactions energy: -82.952 where: short stacking energy: -48.846 Base-Backbone interact. energy: -1.773 local terms energy: -95.581233 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -31.832 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -18.008 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: 9 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -133.705291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.705291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.705291 (E_RNA) where: Base-Base interactions energy: -47.092 where: short stacking energy: -34.366 Base-Backbone interact. energy: 0.443 local terms energy: -87.056461 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -20.177 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: 2.462 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: 1, replica: 5 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -491.952451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.952451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.952451 (E_RNA) where: Base-Base interactions energy: -338.469 where: short stacking energy: -139.914 Base-Backbone interact. energy: -0.647 local terms energy: -152.836416 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -36.999 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -43.234 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: 3 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -460.099508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.099508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.099508 (E_RNA) where: Base-Base interactions energy: -309.823 where: short stacking energy: -138.771 Base-Backbone interact. energy: -0.162 local terms energy: -150.114079 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -36.861 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: 3, replica: 7 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -482.342775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.342775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.342775 (E_RNA) where: Base-Base interactions energy: -328.449 where: short stacking energy: -144.854 Base-Backbone interact. energy: -0.425 local terms energy: -153.469308 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -31.339 flat angles C4'-P-C4' energy: -35.401 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -42.775 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: 8 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -468.036909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.036909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.036909 (E_RNA) where: Base-Base interactions energy: -320.862 where: short stacking energy: -132.505 Base-Backbone interact. energy: -0.377 local terms energy: -146.797457 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -38.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -393.833044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.833044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.833044 (E_RNA) where: Base-Base interactions energy: -252.217 where: short stacking energy: -122.830 Base-Backbone interact. energy: 1.564 local terms energy: -143.180164 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -35.286 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -28.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -386.827434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.827434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.827434 (E_RNA) where: Base-Base interactions energy: -251.731 where: short stacking energy: -101.852 Base-Backbone interact. energy: 0.060 local terms energy: -135.156856 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -31.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -309.321507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.321507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.321507 (E_RNA) where: Base-Base interactions energy: -179.094 where: short stacking energy: -95.102 Base-Backbone interact. energy: -0.328 local terms energy: -129.899026 where: bonds (distance) C4'-P energy: -34.547 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -28.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -282.134928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.134928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.134928 (E_RNA) where: Base-Base interactions energy: -163.116 where: short stacking energy: -67.949 Base-Backbone interact. energy: -0.375 local terms energy: -118.644177 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -19.897 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: 9, replica: 1 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -139.824360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.824360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.824360 (E_RNA) where: Base-Base interactions energy: -36.142 where: short stacking energy: -32.633 Base-Backbone interact. energy: 0.318 local terms energy: -104.000470 where: bonds (distance) C4'-P energy: -33.011 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -17.678 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: 9 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -155.559102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.559102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.559102 (E_RNA) where: Base-Base interactions energy: -65.484 where: short stacking energy: -42.925 Base-Backbone interact. energy: -0.431 local terms energy: -89.644102 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -5.510 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: 1, replica: 5 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -491.452346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.452346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.452346 (E_RNA) where: Base-Base interactions energy: -324.498 where: short stacking energy: -144.778 Base-Backbone interact. energy: -0.311 local terms energy: -166.642984 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -35.724 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -45.533 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: 2, replica: 7 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -480.938016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.938016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.938016 (E_RNA) where: Base-Base interactions energy: -336.701 where: short stacking energy: -155.089 Base-Backbone interact. energy: -0.235 local terms energy: -144.002204 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -44.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -440.011331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.011331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.011331 (E_RNA) where: Base-Base interactions energy: -300.243 where: short stacking energy: -132.891 Base-Backbone interact. energy: -0.732 local terms energy: -139.036084 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -37.071 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: 8 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -463.557105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.557105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.557105 (E_RNA) where: Base-Base interactions energy: -320.907 where: short stacking energy: -121.448 Base-Backbone interact. energy: -1.179 local terms energy: -141.470997 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -35.299 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -39.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -380.550942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.550942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.550942 (E_RNA) where: Base-Base interactions energy: -267.085 where: short stacking energy: -124.287 Base-Backbone interact. energy: -0.102 local terms energy: -113.364297 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -9.637 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -33.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -405.516976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.516976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.516976 (E_RNA) where: Base-Base interactions energy: -283.956 where: short stacking energy: -117.366 Base-Backbone interact. energy: 1.009 local terms energy: -122.570015 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -35.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -296.981468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.981468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.981468 (E_RNA) where: Base-Base interactions energy: -184.583 where: short stacking energy: -94.108 Base-Backbone interact. energy: -0.629 local terms energy: -111.769821 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -24.971 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: 469 Temperature: 1.250000 Total energy: -271.026660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.026660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.026660 (E_RNA) where: Base-Base interactions energy: -159.783 where: short stacking energy: -81.485 Base-Backbone interact. energy: -0.136 local terms energy: -111.107527 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -20.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -175.263354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.263354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.263354 (E_RNA) where: Base-Base interactions energy: -78.400 where: short stacking energy: -66.110 Base-Backbone interact. energy: -1.074 local terms energy: -95.789319 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -16.223 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: 10, replica: 9 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -149.996471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.996471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.996471 (E_RNA) where: Base-Base interactions energy: -61.179 where: short stacking energy: -43.471 Base-Backbone interact. energy: -0.136 local terms energy: -88.681223 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -19.376 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -0.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -487.537701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.537701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.537701 (E_RNA) where: Base-Base interactions energy: -329.462 where: short stacking energy: -146.010 Base-Backbone interact. energy: 0.586 local terms energy: -158.662205 where: bonds (distance) C4'-P energy: -32.048 bonds (distance) P-C4' energy: -34.993 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -44.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -477.363024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.363024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.363024 (E_RNA) where: Base-Base interactions energy: -317.497 where: short stacking energy: -145.622 Base-Backbone interact. energy: 0.117 local terms energy: -159.982313 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -44.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -468.880301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.880301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.880301 (E_RNA) where: Base-Base interactions energy: -316.736 where: short stacking energy: -128.873 Base-Backbone interact. energy: -0.284 local terms energy: -151.860393 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -40.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -415.315662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.315662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.315662 (E_RNA) where: Base-Base interactions energy: -283.391 where: short stacking energy: -128.991 Base-Backbone interact. energy: 2.163 local terms energy: -134.087735 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -33.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -424.897202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.897202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.897202 (E_RNA) where: Base-Base interactions energy: -281.026 where: short stacking energy: -123.003 Base-Backbone interact. energy: -0.235 local terms energy: -143.637036 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -33.530 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: 4 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -392.281962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.281962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.281962 (E_RNA) where: Base-Base interactions energy: -253.933 where: short stacking energy: -112.931 Base-Backbone interact. energy: -0.321 local terms energy: -138.027960 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -32.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -294.987387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.987387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.987387 (E_RNA) where: Base-Base interactions energy: -179.145 where: short stacking energy: -95.437 Base-Backbone interact. energy: -0.664 local terms energy: -115.178576 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -22.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -298.466304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.466304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.466304 (E_RNA) where: Base-Base interactions energy: -192.344 where: short stacking energy: -80.650 Base-Backbone interact. energy: -0.487 local terms energy: -105.635513 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -14.456 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: 9 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -150.504114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.504114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.504114 (E_RNA) where: Base-Base interactions energy: -53.408 where: short stacking energy: -50.044 Base-Backbone interact. energy: 1.978 local terms energy: -99.074577 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -33.412 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -4.231 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: 1 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -137.066771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.066771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.066771 (E_RNA) where: Base-Base interactions energy: -58.717 where: short stacking energy: -47.404 Base-Backbone interact. energy: -0.196 local terms energy: -78.153475 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -6.226 tors. eta vs tors. theta energy: 0.169 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: 5 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -493.291480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.291480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.291480 (E_RNA) where: Base-Base interactions energy: -336.187 where: short stacking energy: -146.513 Base-Backbone interact. energy: -0.411 local terms energy: -156.693599 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -43.642 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: 7 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -480.474193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.474193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.474193 (E_RNA) where: Base-Base interactions energy: -330.243 where: short stacking energy: -146.907 Base-Backbone interact. energy: -0.096 local terms energy: -150.135236 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -45.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -462.171604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.171604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.171604 (E_RNA) where: Base-Base interactions energy: -314.421 where: short stacking energy: -125.796 Base-Backbone interact. energy: -0.327 local terms energy: -147.423737 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -36.462 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: 3 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -426.313686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.313686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.313686 (E_RNA) where: Base-Base interactions energy: -282.479 where: short stacking energy: -127.602 Base-Backbone interact. energy: -0.462 local terms energy: -143.372495 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -35.025 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: 10 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -415.002945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.002945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.002945 (E_RNA) where: Base-Base interactions energy: -278.163 where: short stacking energy: -116.321 Base-Backbone interact. energy: -0.395 local terms energy: -136.445141 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -30.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -395.154080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.154080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.154080 (E_RNA) where: Base-Base interactions energy: -255.728 where: short stacking energy: -130.410 Base-Backbone interact. energy: 0.168 local terms energy: -139.594442 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -41.927 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: 471 Temperature: 1.200000 Total energy: -303.128744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.128744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.128744 (E_RNA) where: Base-Base interactions energy: -186.141 where: short stacking energy: -91.785 Base-Backbone interact. energy: -0.990 local terms energy: -115.997374 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -18.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -286.055498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.055498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.055498 (E_RNA) where: Base-Base interactions energy: -176.918 where: short stacking energy: -89.908 Base-Backbone interact. energy: -0.840 local terms energy: -108.298192 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -10.095 tors. eta vs tors. theta energy: -17.422 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: 9 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -157.735987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.735987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.735987 (E_RNA) where: Base-Base interactions energy: -81.153 where: short stacking energy: -53.116 Base-Backbone interact. energy: -0.422 local terms energy: -76.161610 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -5.861 tors. eta vs tors. theta energy: -1.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -136.978619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.978619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.978619 (E_RNA) where: Base-Base interactions energy: -47.021 where: short stacking energy: -42.800 Base-Backbone interact. energy: 1.924 local terms energy: -91.880968 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -18.043 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: 1, replica: 7 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -469.546815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.546815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.546815 (E_RNA) where: Base-Base interactions energy: -321.517 where: short stacking energy: -142.397 Base-Backbone interact. energy: 0.197 local terms energy: -148.226573 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -41.708 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: 5 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -473.145974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.145974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.145974 (E_RNA) where: Base-Base interactions energy: -320.564 where: short stacking energy: -141.253 Base-Backbone interact. energy: -0.409 local terms energy: -152.172997 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -36.185 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -43.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -462.478040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.478040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.478040 (E_RNA) where: Base-Base interactions energy: -318.611 where: short stacking energy: -125.915 Base-Backbone interact. energy: -0.342 local terms energy: -143.524288 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -40.073 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: 472 Temperature: 1.050000 Total energy: -433.887571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.887571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.887571 (E_RNA) where: Base-Base interactions energy: -301.485 where: short stacking energy: -125.062 Base-Backbone interact. energy: -0.392 local terms energy: -132.009872 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -30.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -424.644038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.644038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.644038 (E_RNA) where: Base-Base interactions energy: -298.396 where: short stacking energy: -128.197 Base-Backbone interact. energy: -0.362 local terms energy: -125.886299 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -32.998 flat angles C4'-P-C4' energy: -17.884 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -38.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -393.314657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.314657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.314657 (E_RNA) where: Base-Base interactions energy: -251.652 where: short stacking energy: -110.301 Base-Backbone interact. energy: -0.377 local terms energy: -141.286063 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -28.249 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: 472 Temperature: 1.200000 Total energy: -265.980334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.980334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.980334 (E_RNA) where: Base-Base interactions energy: -163.781 where: short stacking energy: -70.289 Base-Backbone interact. energy: -0.088 local terms energy: -102.111158 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -13.391 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: 472 Temperature: 1.250000 Total energy: -262.710652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.710652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.710652 (E_RNA) where: Base-Base interactions energy: -160.556 where: short stacking energy: -80.853 Base-Backbone interact. energy: -0.495 local terms energy: -101.659478 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -17.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -145.141071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.141071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.141071 (E_RNA) where: Base-Base interactions energy: -54.443 where: short stacking energy: -50.370 Base-Backbone interact. energy: -1.251 local terms energy: -89.447436 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -4.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -138.810947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.810947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.810947 (E_RNA) where: Base-Base interactions energy: -42.152 where: short stacking energy: -28.753 Base-Backbone interact. energy: -0.368 local terms energy: -96.290995 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -6.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -486.931109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.931109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.931109 (E_RNA) where: Base-Base interactions energy: -326.783 where: short stacking energy: -136.443 Base-Backbone interact. energy: -0.713 local terms energy: -159.434781 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -45.728 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: 5 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -479.762910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.762910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.762910 (E_RNA) where: Base-Base interactions energy: -337.333 where: short stacking energy: -133.858 Base-Backbone interact. energy: -0.519 local terms energy: -141.911248 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -33.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -461.121962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.121962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.121962 (E_RNA) where: Base-Base interactions energy: -316.545 where: short stacking energy: -134.195 Base-Backbone interact. energy: -1.426 local terms energy: -143.151239 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -40.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -452.432954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.432954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.432954 (E_RNA) where: Base-Base interactions energy: -296.190 where: short stacking energy: -124.444 Base-Backbone interact. energy: -0.621 local terms energy: -155.622401 where: bonds (distance) C4'-P energy: -30.252 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -45.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -434.924389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.924389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.924389 (E_RNA) where: Base-Base interactions energy: -303.973 where: short stacking energy: -124.808 Base-Backbone interact. energy: 0.270 local terms energy: -131.221274 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -38.272 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: 4 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -389.835172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.835172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.835172 (E_RNA) where: Base-Base interactions energy: -267.909 where: short stacking energy: -113.934 Base-Backbone interact. energy: -0.289 local terms energy: -121.637198 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -23.583 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -27.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -249.178983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.178983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.178983 (E_RNA) where: Base-Base interactions energy: -146.878 where: short stacking energy: -70.713 Base-Backbone interact. energy: 0.774 local terms energy: -103.075371 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -22.072 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -12.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -244.578915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.578915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.578915 (E_RNA) where: Base-Base interactions energy: -145.750 where: short stacking energy: -64.597 Base-Backbone interact. energy: -1.421 local terms energy: -97.408470 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -11.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -157.826997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.826997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.826997 (E_RNA) where: Base-Base interactions energy: -71.249 where: short stacking energy: -49.178 Base-Backbone interact. energy: -0.342 local terms energy: -86.236530 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -4.675 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: 10, replica: 1 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -141.134772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.134772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.134772 (E_RNA) where: Base-Base interactions energy: -48.909 where: short stacking energy: -47.510 Base-Backbone interact. energy: 0.902 local terms energy: -93.128296 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -2.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -477.948735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.948735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.948735 (E_RNA) where: Base-Base interactions energy: -327.746 where: short stacking energy: -135.020 Base-Backbone interact. energy: -0.403 local terms energy: -149.800251 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -38.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -478.572148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.572148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.572148 (E_RNA) where: Base-Base interactions energy: -324.264 where: short stacking energy: -154.117 Base-Backbone interact. energy: 0.524 local terms energy: -154.832255 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -47.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -460.723054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.723054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.723054 (E_RNA) where: Base-Base interactions energy: -313.379 where: short stacking energy: -142.967 Base-Backbone interact. energy: -2.145 local terms energy: -145.198862 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -47.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -462.189369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.189369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.189369 (E_RNA) where: Base-Base interactions energy: -319.415 where: short stacking energy: -132.437 Base-Backbone interact. energy: -0.636 local terms energy: -142.139208 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -36.250 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: 3 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -429.821470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.821470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.821470 (E_RNA) where: Base-Base interactions energy: -291.245 where: short stacking energy: -113.998 Base-Backbone interact. energy: 0.146 local terms energy: -138.722930 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -38.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -386.017297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.017297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.017297 (E_RNA) where: Base-Base interactions energy: -256.574 where: short stacking energy: -117.315 Base-Backbone interact. energy: -0.919 local terms energy: -128.523798 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -32.890 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: 7, replica: 2 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -289.833237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.833237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.833237 (E_RNA) where: Base-Base interactions energy: -177.092 where: short stacking energy: -72.378 Base-Backbone interact. energy: -1.182 local terms energy: -111.558769 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -16.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -245.916732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.916732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.916732 (E_RNA) where: Base-Base interactions energy: -140.755 where: short stacking energy: -59.912 Base-Backbone interact. energy: 0.418 local terms energy: -105.580049 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -8.767 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: 1 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -145.725676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.725676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.725676 (E_RNA) where: Base-Base interactions energy: -59.119 where: short stacking energy: -47.005 Base-Backbone interact. energy: 0.213 local terms energy: -86.820179 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -21.242 flat angles P-C4'-P energy: -13.168 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: 10, replica: 9 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -140.641180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.641180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.641180 (E_RNA) where: Base-Base interactions energy: -49.580 where: short stacking energy: -37.834 Base-Backbone interact. energy: -0.468 local terms energy: -90.592906 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -32.995 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -4.488 tors. eta vs tors. theta energy: -4.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -481.855276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.855276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.855276 (E_RNA) where: Base-Base interactions energy: -329.388 where: short stacking energy: -147.971 Base-Backbone interact. energy: -0.511 local terms energy: -151.955818 where: bonds (distance) C4'-P energy: -30.808 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -44.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -468.095151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.095151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.095151 (E_RNA) where: Base-Base interactions energy: -319.210 where: short stacking energy: -139.909 Base-Backbone interact. energy: 1.690 local terms energy: -150.574838 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -41.628 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: 10 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -463.255499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.255499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.255499 (E_RNA) where: Base-Base interactions energy: -309.352 where: short stacking energy: -139.079 Base-Backbone interact. energy: -0.111 local terms energy: -153.792646 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -31.532 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -43.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -439.560586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.560586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.560586 (E_RNA) where: Base-Base interactions energy: -284.307 where: short stacking energy: -135.580 Base-Backbone interact. energy: -0.714 local terms energy: -154.539332 where: bonds (distance) C4'-P energy: -33.021 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -40.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -450.474150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.474150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.474150 (E_RNA) where: Base-Base interactions energy: -314.097 where: short stacking energy: -143.856 Base-Backbone interact. energy: -0.245 local terms energy: -136.132290 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -42.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -378.928725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.928725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.928725 (E_RNA) where: Base-Base interactions energy: -262.918 where: short stacking energy: -109.913 Base-Backbone interact. energy: -0.374 local terms energy: -115.636416 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -8.575 tors. eta vs tors. theta energy: -24.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -288.148116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.148116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.148116 (E_RNA) where: Base-Base interactions energy: -184.101 where: short stacking energy: -90.652 Base-Backbone interact. energy: 1.637 local terms energy: -105.683992 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -19.338 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: 6 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -231.589814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.589814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.589814 (E_RNA) where: Base-Base interactions energy: -132.517 where: short stacking energy: -67.311 Base-Backbone interact. energy: 2.820 local terms energy: -101.893624 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -10.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -145.602516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.602516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.602516 (E_RNA) where: Base-Base interactions energy: -52.969 where: short stacking energy: -38.788 Base-Backbone interact. energy: -0.250 local terms energy: -92.383617 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -17.607 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: 2.110 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: 10, replica: 9 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -138.544868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.544868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.544868 (E_RNA) where: Base-Base interactions energy: -62.763 where: short stacking energy: -37.747 Base-Backbone interact. energy: -0.481 local terms energy: -75.300637 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -14.182 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: 6.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -481.947611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.947611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.947611 (E_RNA) where: Base-Base interactions energy: -335.202 where: short stacking energy: -143.894 Base-Backbone interact. energy: -0.585 local terms energy: -146.161096 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -32.360 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -41.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -457.865768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.865768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.865768 (E_RNA) where: Base-Base interactions energy: -311.108 where: short stacking energy: -136.257 Base-Backbone interact. energy: 0.310 local terms energy: -147.067102 where: bonds (distance) C4'-P energy: -33.195 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -41.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -461.935542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.935542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.935542 (E_RNA) where: Base-Base interactions energy: -307.365 where: short stacking energy: -128.421 Base-Backbone interact. energy: -1.154 local terms energy: -153.416935 where: bonds (distance) C4'-P energy: -29.797 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -40.795 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: 3 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -425.266136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.266136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.266136 (E_RNA) where: Base-Base interactions energy: -286.861 where: short stacking energy: -120.159 Base-Backbone interact. energy: -0.218 local terms energy: -138.187718 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -35.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -392.637849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.637849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.637849 (E_RNA) where: Base-Base interactions energy: -255.272 where: short stacking energy: -120.899 Base-Backbone interact. energy: -0.676 local terms energy: -136.690101 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -33.476 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: 8 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -433.616342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.616342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.616342 (E_RNA) where: Base-Base interactions energy: -291.316 where: short stacking energy: -122.799 Base-Backbone interact. energy: -0.139 local terms energy: -142.160627 where: bonds (distance) C4'-P energy: -29.668 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -33.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -311.938717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.938717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.938717 (E_RNA) where: Base-Base interactions energy: -204.166 where: short stacking energy: -78.695 Base-Backbone interact. energy: -0.537 local terms energy: -107.235425 where: bonds (distance) C4'-P energy: -31.204 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -9.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -262.068788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.068788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.068788 (E_RNA) where: Base-Base interactions energy: -148.786 where: short stacking energy: -66.657 Base-Backbone interact. energy: -0.277 local terms energy: -113.006014 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -13.170 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: 9 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -147.770132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.770132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.770132 (E_RNA) where: Base-Base interactions energy: -53.466 where: short stacking energy: -47.509 Base-Backbone interact. energy: 1.866 local terms energy: -96.169736 where: bonds (distance) C4'-P energy: -31.167 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -7.135 tors. eta vs tors. theta energy: -1.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -138.148698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.148698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.148698 (E_RNA) where: Base-Base interactions energy: -45.324 where: short stacking energy: -35.656 Base-Backbone interact. energy: 0.637 local terms energy: -93.461750 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -5.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -513.014391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.014391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.014391 (E_RNA) where: Base-Base interactions energy: -350.512 where: short stacking energy: -144.290 Base-Backbone interact. energy: -0.280 local terms energy: -162.223015 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -34.546 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -44.523 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: 10 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -465.183634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.183634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.183634 (E_RNA) where: Base-Base interactions energy: -303.216 where: short stacking energy: -132.177 Base-Backbone interact. energy: -0.475 local terms energy: -161.491988 where: bonds (distance) C4'-P energy: -30.791 bonds (distance) P-C4' energy: -33.892 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -41.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -466.594931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.594931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.594931 (E_RNA) where: Base-Base interactions energy: -310.138 where: short stacking energy: -137.214 Base-Backbone interact. energy: -0.125 local terms energy: -156.331159 where: bonds (distance) C4'-P energy: -32.099 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -43.578 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: 3 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -435.268685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.268685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.268685 (E_RNA) where: Base-Base interactions energy: -286.969 where: short stacking energy: -130.668 Base-Backbone interact. energy: 0.612 local terms energy: -148.912072 where: bonds (distance) C4'-P energy: -29.383 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -38.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -388.746898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.746898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.746898 (E_RNA) where: Base-Base interactions energy: -256.422 where: short stacking energy: -113.964 Base-Backbone interact. energy: -1.283 local terms energy: -131.041452 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -27.344 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: 8 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -421.242675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.242675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.242675 (E_RNA) where: Base-Base interactions energy: -284.823 where: short stacking energy: -117.676 Base-Backbone interact. energy: -0.307 local terms energy: -136.112597 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -36.757 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: 7, replica: 2 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -305.288096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.288096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.288096 (E_RNA) where: Base-Base interactions energy: -198.194 where: short stacking energy: -83.172 Base-Backbone interact. energy: -0.372 local terms energy: -106.722308 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -17.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -249.250109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.250109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.250109 (E_RNA) where: Base-Base interactions energy: -131.116 where: short stacking energy: -63.633 Base-Backbone interact. energy: -0.548 local terms energy: -117.586305 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -8.267 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: 9, replica: 9 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -148.458921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.458921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.458921 (E_RNA) where: Base-Base interactions energy: -49.631 where: short stacking energy: -44.556 Base-Backbone interact. energy: 0.053 local terms energy: -98.880850 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -31.949 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: -7.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -148.328415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.328415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.328415 (E_RNA) where: Base-Base interactions energy: -53.076 where: short stacking energy: -40.905 Base-Backbone interact. energy: -0.873 local terms energy: -94.379076 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -32.616 flat angles C4'-P-C4' energy: -21.469 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: 3.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -473.207082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.207082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.207082 (E_RNA) where: Base-Base interactions energy: -310.831 where: short stacking energy: -135.233 Base-Backbone interact. energy: -0.784 local terms energy: -161.591422 where: bonds (distance) C4'-P energy: -31.072 bonds (distance) P-C4' energy: -34.736 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -42.532 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: 10 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -471.869030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.869030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.869030 (E_RNA) where: Base-Base interactions energy: -329.209 where: short stacking energy: -134.804 Base-Backbone interact. energy: 0.416 local terms energy: -143.075278 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -35.000 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: 7 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -464.993803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.993803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.993803 (E_RNA) where: Base-Base interactions energy: -312.672 where: short stacking energy: -134.617 Base-Backbone interact. energy: -0.084 local terms energy: -152.237312 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -43.064 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: 3 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -441.458270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.458270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.458270 (E_RNA) where: Base-Base interactions energy: -309.630 where: short stacking energy: -127.995 Base-Backbone interact. energy: -1.296 local terms energy: -130.532756 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -37.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -440.792021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.792021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.792021 (E_RNA) where: Base-Base interactions energy: -284.336 where: short stacking energy: -128.729 Base-Backbone interact. energy: -1.043 local terms energy: -155.413011 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -33.368 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -42.021 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: 4 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -375.410316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.410316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.410316 (E_RNA) where: Base-Base interactions energy: -252.531 where: short stacking energy: -121.654 Base-Backbone interact. energy: -0.081 local terms energy: -122.798157 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -28.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -330.577324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.577324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.577324 (E_RNA) where: Base-Base interactions energy: -214.290 where: short stacking energy: -92.943 Base-Backbone interact. energy: -0.208 local terms energy: -116.079598 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -33.344 flat angles C4'-P-C4' energy: -21.059 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -24.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -272.854337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.854337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.854337 (E_RNA) where: Base-Base interactions energy: -155.666 where: short stacking energy: -74.474 Base-Backbone interact. energy: 0.471 local terms energy: -117.658987 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -13.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -150.694085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.694085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.694085 (E_RNA) where: Base-Base interactions energy: -63.833 where: short stacking energy: -40.093 Base-Backbone interact. energy: -0.068 local terms energy: -86.793312 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -32.216 flat angles C4'-P-C4' energy: -16.324 flat angles P-C4'-P energy: -22.064 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: 10, replica: 1 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -137.648155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.648155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.648155 (E_RNA) where: Base-Base interactions energy: -51.278 where: short stacking energy: -38.052 Base-Backbone interact. energy: -0.131 local terms energy: -86.238733 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: 2.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -486.460956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.460956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.460956 (E_RNA) where: Base-Base interactions energy: -325.127 where: short stacking energy: -141.435 Base-Backbone interact. energy: -0.724 local terms energy: -160.610549 where: bonds (distance) C4'-P energy: -31.643 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -44.550 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: 7 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -477.708759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.708759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.708759 (E_RNA) where: Base-Base interactions energy: -320.102 where: short stacking energy: -141.808 Base-Backbone interact. energy: 0.506 local terms energy: -158.112505 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -36.238 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -45.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -459.586298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.586298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.586298 (E_RNA) where: Base-Base interactions energy: -304.220 where: short stacking energy: -136.276 Base-Backbone interact. energy: -0.112 local terms energy: -155.254949 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -35.052 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -40.005 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: 8 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -439.799989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.799989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.799989 (E_RNA) where: Base-Base interactions energy: -311.951 where: short stacking energy: -134.074 Base-Backbone interact. energy: -0.786 local terms energy: -127.062782 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -41.534 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: 5, replica: 3 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -413.743410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.743410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.743410 (E_RNA) where: Base-Base interactions energy: -274.931 where: short stacking energy: -109.650 Base-Backbone interact. energy: 0.339 local terms energy: -139.151845 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -34.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -381.906207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.906207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.906207 (E_RNA) where: Base-Base interactions energy: -247.776 where: short stacking energy: -119.486 Base-Backbone interact. energy: -0.436 local terms energy: -133.694278 where: bonds (distance) C4'-P energy: -31.173 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -30.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -314.977016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.977016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.977016 (E_RNA) where: Base-Base interactions energy: -199.230 where: short stacking energy: -92.156 Base-Backbone interact. energy: -0.255 local terms energy: -115.491911 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -11.939 tors. eta vs tors. theta energy: -23.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -265.538158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.538158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.538158 (E_RNA) where: Base-Base interactions energy: -149.202 where: short stacking energy: -77.605 Base-Backbone interact. energy: -0.368 local terms energy: -115.968561 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -11.709 tors. eta vs tors. theta energy: -19.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -148.427146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.427146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.427146 (E_RNA) where: Base-Base interactions energy: -58.587 where: short stacking energy: -42.981 Base-Backbone interact. energy: -0.019 local terms energy: -89.821767 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -12.465 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: 10, replica: 1 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -132.781888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.781888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.781888 (E_RNA) where: Base-Base interactions energy: -45.205 where: short stacking energy: -44.788 Base-Backbone interact. energy: -0.147 local terms energy: -87.430036 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -8.983 tors. eta vs tors. theta energy: -6.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -478.611915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.611915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.611915 (E_RNA) where: Base-Base interactions energy: -322.858 where: short stacking energy: -143.436 Base-Backbone interact. energy: -0.572 local terms energy: -155.182195 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -39.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -474.502679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.502679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.502679 (E_RNA) where: Base-Base interactions energy: -314.758 where: short stacking energy: -137.782 Base-Backbone interact. energy: -1.375 local terms energy: -158.368848 where: bonds (distance) C4'-P energy: -33.515 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -462.152456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.152456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.152456 (E_RNA) where: Base-Base interactions energy: -315.811 where: short stacking energy: -128.510 Base-Backbone interact. energy: -2.606 local terms energy: -143.736073 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -38.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -443.517203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.517203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.517203 (E_RNA) where: Base-Base interactions energy: -304.331 where: short stacking energy: -137.366 Base-Backbone interact. energy: -0.108 local terms energy: -139.078555 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -38.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -437.167957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.167957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.167957 (E_RNA) where: Base-Base interactions energy: -290.024 where: short stacking energy: -126.549 Base-Backbone interact. energy: -0.041 local terms energy: -147.102283 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -33.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -382.762242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.762242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.762242 (E_RNA) where: Base-Base interactions energy: -240.209 where: short stacking energy: -104.716 Base-Backbone interact. energy: -0.194 local terms energy: -142.359336 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -35.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -322.408037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.408037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.408037 (E_RNA) where: Base-Base interactions energy: -193.259 where: short stacking energy: -85.171 Base-Backbone interact. energy: -0.627 local terms energy: -128.522461 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -25.350 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: 6 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -323.818868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.818868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.818868 (E_RNA) where: Base-Base interactions energy: -204.926 where: short stacking energy: -94.921 Base-Backbone interact. energy: -1.088 local terms energy: -117.805172 where: bonds (distance) C4'-P energy: -31.496 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -22.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -151.140286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.140286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.140286 (E_RNA) where: Base-Base interactions energy: -61.666 where: short stacking energy: -58.699 Base-Backbone interact. energy: -0.486 local terms energy: -88.988117 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -0.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -150.056897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.056897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.056897 (E_RNA) where: Base-Base interactions energy: -57.118 where: short stacking energy: -48.827 Base-Backbone interact. energy: 1.443 local terms energy: -94.382269 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -13.923 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: 1, replica: 7 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -488.736614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.736614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.736614 (E_RNA) where: Base-Base interactions energy: -326.087 where: short stacking energy: -151.625 Base-Backbone interact. energy: 2.586 local terms energy: -165.235691 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -46.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -480.015761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.015761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.015761 (E_RNA) where: Base-Base interactions energy: -333.055 where: short stacking energy: -137.299 Base-Backbone interact. energy: -0.736 local terms energy: -146.224560 where: bonds (distance) C4'-P energy: -32.222 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -42.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -453.518587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.518587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.518587 (E_RNA) where: Base-Base interactions energy: -316.831 where: short stacking energy: -133.582 Base-Backbone interact. energy: -0.474 local terms energy: -136.213406 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -36.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -437.925756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.925756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.925756 (E_RNA) where: Base-Base interactions energy: -311.041 where: short stacking energy: -131.245 Base-Backbone interact. energy: -1.059 local terms energy: -125.826237 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -40.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -429.278459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.278459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.278459 (E_RNA) where: Base-Base interactions energy: -284.146 where: short stacking energy: -124.325 Base-Backbone interact. energy: -0.051 local terms energy: -145.081262 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -34.511 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -36.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -421.876855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.876855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.876855 (E_RNA) where: Base-Base interactions energy: -285.330 where: short stacking energy: -125.462 Base-Backbone interact. energy: -0.517 local terms energy: -136.029236 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -31.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -320.079963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.079963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.079963 (E_RNA) where: Base-Base interactions energy: -199.110 where: short stacking energy: -87.326 Base-Backbone interact. energy: -0.611 local terms energy: -120.359585 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -15.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -327.807889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.807889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.807889 (E_RNA) where: Base-Base interactions energy: -203.299 where: short stacking energy: -101.759 Base-Backbone interact. energy: 2.362 local terms energy: -126.870801 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -33.796 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -28.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -141.545370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.545370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.545370 (E_RNA) where: Base-Base interactions energy: -46.561 where: short stacking energy: -46.318 Base-Backbone interact. energy: -0.350 local terms energy: -94.633534 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -16.698 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -10.108 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: 10, replica: 9 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -133.921390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.921390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.921390 (E_RNA) where: Base-Base interactions energy: -55.391 where: short stacking energy: -42.423 Base-Backbone interact. energy: -0.703 local terms energy: -77.827011 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -13.055 flat angles P-C4'-P energy: -16.681 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: 1, replica: 5 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -488.826289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.826289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.826289 (E_RNA) where: Base-Base interactions energy: -340.157 where: short stacking energy: -131.250 Base-Backbone interact. energy: 0.666 local terms energy: -149.335847 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -36.902 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: 7 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -489.562975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.562975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.562975 (E_RNA) where: Base-Base interactions energy: -338.883 where: short stacking energy: -145.281 Base-Backbone interact. energy: 0.795 local terms energy: -151.474440 where: bonds (distance) C4'-P energy: -30.654 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -41.789 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: 10 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -466.075483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.075483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.075483 (E_RNA) where: Base-Base interactions energy: -319.143 where: short stacking energy: -145.523 Base-Backbone interact. energy: -2.613 local terms energy: -144.318866 where: bonds (distance) C4'-P energy: -28.762 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -44.232 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: 8 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -454.168046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.168046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.168046 (E_RNA) where: Base-Base interactions energy: -298.588 where: short stacking energy: -129.745 Base-Backbone interact. energy: -0.181 local terms energy: -155.399211 where: bonds (distance) C4'-P energy: -29.827 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -42.694 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: 4 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -447.134203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.134203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.134203 (E_RNA) where: Base-Base interactions energy: -327.865 where: short stacking energy: -127.177 Base-Backbone interact. energy: 0.573 local terms energy: -119.842472 where: bonds (distance) C4'-P energy: -10.918 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -32.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -406.701341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.701341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.701341 (E_RNA) where: Base-Base interactions energy: -277.382 where: short stacking energy: -112.657 Base-Backbone interact. energy: 0.448 local terms energy: -129.767562 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -23.899 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -32.898 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: 6 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -325.051885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.051885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.051885 (E_RNA) where: Base-Base interactions energy: -215.460 where: short stacking energy: -102.725 Base-Backbone interact. energy: 1.530 local terms energy: -111.122254 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -18.405 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -26.129 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: 482 Temperature: 1.250000 Total energy: -317.085599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.085599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.085599 (E_RNA) where: Base-Base interactions energy: -204.239 where: short stacking energy: -93.559 Base-Backbone interact. energy: -0.299 local terms energy: -112.546685 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -24.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -146.580472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.580472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.580472 (E_RNA) where: Base-Base interactions energy: -59.760 where: short stacking energy: -50.186 Base-Backbone interact. energy: -1.133 local terms energy: -85.688125 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -20.281 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -5.019 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: 10, replica: 1 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -149.836298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.836298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.836298 (E_RNA) where: Base-Base interactions energy: -44.302 where: short stacking energy: -39.912 Base-Backbone interact. energy: -0.403 local terms energy: -105.131093 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -7.550 tors. eta vs tors. theta energy: -14.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -508.782602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.782602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.782602 (E_RNA) where: Base-Base interactions energy: -352.546 where: short stacking energy: -144.628 Base-Backbone interact. energy: -0.940 local terms energy: -155.297343 where: bonds (distance) C4'-P energy: -30.703 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -42.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -485.418445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.418445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.418445 (E_RNA) where: Base-Base interactions energy: -328.383 where: short stacking energy: -148.040 Base-Backbone interact. energy: 1.462 local terms energy: -158.497802 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -34.263 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -46.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -458.174160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.174160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.174160 (E_RNA) where: Base-Base interactions energy: -314.398 where: short stacking energy: -124.996 Base-Backbone interact. energy: -0.328 local terms energy: -143.447721 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -41.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -457.021653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.021653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.021653 (E_RNA) where: Base-Base interactions energy: -317.288 where: short stacking energy: -126.952 Base-Backbone interact. energy: 0.820 local terms energy: -140.553876 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -36.360 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: 5, replica: 4 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -392.567903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.567903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.567903 (E_RNA) where: Base-Base interactions energy: -260.225 where: short stacking energy: -110.396 Base-Backbone interact. energy: -1.231 local terms energy: -131.112323 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -26.566 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: 3 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -398.456628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.456628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.456628 (E_RNA) where: Base-Base interactions energy: -265.692 where: short stacking energy: -111.542 Base-Backbone interact. energy: -0.727 local terms energy: -132.037839 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -31.981 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -27.703 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: 6 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -324.489457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.489457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.489457 (E_RNA) where: Base-Base interactions energy: -192.223 where: short stacking energy: -93.276 Base-Backbone interact. energy: -0.072 local terms energy: -132.195041 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -20.768 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -30.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -332.364426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.364426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.364426 (E_RNA) where: Base-Base interactions energy: -210.885 where: short stacking energy: -97.803 Base-Backbone interact. energy: -0.115 local terms energy: -121.364205 where: bonds (distance) C4'-P energy: -31.217 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -31.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -136.915772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.915772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.915772 (E_RNA) where: Base-Base interactions energy: -46.916 where: short stacking energy: -48.216 Base-Backbone interact. energy: -0.318 local terms energy: -89.681774 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: 0.917 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: 10, replica: 1 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -132.579363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.579363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.579363 (E_RNA) where: Base-Base interactions energy: -35.561 where: short stacking energy: -35.561 Base-Backbone interact. energy: -0.389 local terms energy: -96.628867 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -0.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -496.152928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.152928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.152928 (E_RNA) where: Base-Base interactions energy: -338.691 where: short stacking energy: -142.853 Base-Backbone interact. energy: -0.630 local terms energy: -156.831725 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -43.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -484.967818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.967818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.967818 (E_RNA) where: Base-Base interactions energy: -323.369 where: short stacking energy: -145.367 Base-Backbone interact. energy: -0.366 local terms energy: -161.232862 where: bonds (distance) C4'-P energy: -34.482 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -43.839 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: 8 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -440.829280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.829280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.829280 (E_RNA) where: Base-Base interactions energy: -297.534 where: short stacking energy: -116.538 Base-Backbone interact. energy: -1.870 local terms energy: -141.425226 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -31.006 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: 4, replica: 10 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -460.346566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.346566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.346566 (E_RNA) where: Base-Base interactions energy: -309.530 where: short stacking energy: -133.567 Base-Backbone interact. energy: -0.091 local terms energy: -150.725686 where: bonds (distance) C4'-P energy: -30.107 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -45.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -410.168054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.168054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.168054 (E_RNA) where: Base-Base interactions energy: -280.075 where: short stacking energy: -119.083 Base-Backbone interact. energy: -0.441 local terms energy: -129.652670 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -31.461 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: 4 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -393.713093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.713093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.713093 (E_RNA) where: Base-Base interactions energy: -261.435 where: short stacking energy: -114.867 Base-Backbone interact. energy: -0.261 local terms energy: -132.017216 where: bonds (distance) C4'-P energy: -29.892 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -31.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -324.651174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.651174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.651174 (E_RNA) where: Base-Base interactions energy: -207.345 where: short stacking energy: -99.543 Base-Backbone interact. energy: -0.309 local terms energy: -116.996929 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -20.236 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -19.261 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: 6 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -315.019832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.019832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.019832 (E_RNA) where: Base-Base interactions energy: -203.712 where: short stacking energy: -92.701 Base-Backbone interact. energy: -0.162 local terms energy: -111.146025 where: bonds (distance) C4'-P energy: -28.174 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -24.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -182.936692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.936692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.936692 (E_RNA) where: Base-Base interactions energy: -85.693 where: short stacking energy: -50.525 Base-Backbone interact. energy: -0.570 local terms energy: -96.673082 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -33.260 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -8.477 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: 10, replica: 9 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -136.920420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.920420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.920420 (E_RNA) where: Base-Base interactions energy: -59.324 where: short stacking energy: -38.964 Base-Backbone interact. energy: 3.435 local terms energy: -81.031746 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: 3.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -510.557723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.557723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.557723 (E_RNA) where: Base-Base interactions energy: -348.406 where: short stacking energy: -145.060 Base-Backbone interact. energy: -0.489 local terms energy: -161.662174 where: bonds (distance) C4'-P energy: -32.646 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -41.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -458.217091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.217091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.217091 (E_RNA) where: Base-Base interactions energy: -309.948 where: short stacking energy: -117.435 Base-Backbone interact. energy: 0.690 local terms energy: -148.958642 where: bonds (distance) C4'-P energy: -30.339 bonds (distance) P-C4' energy: -33.654 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -31.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -471.535464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.535464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.535464 (E_RNA) where: Base-Base interactions energy: -314.578 where: short stacking energy: -139.088 Base-Backbone interact. energy: -0.308 local terms energy: -156.648752 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -45.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -446.740058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.740058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.740058 (E_RNA) where: Base-Base interactions energy: -298.595 where: short stacking energy: -132.637 Base-Backbone interact. energy: 2.295 local terms energy: -150.440037 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -37.642 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: 3 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -446.784828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.784828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.784828 (E_RNA) where: Base-Base interactions energy: -312.274 where: short stacking energy: -122.578 Base-Backbone interact. energy: -0.640 local terms energy: -133.870726 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -34.056 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: 4 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -395.574053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.574053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.574053 (E_RNA) where: Base-Base interactions energy: -266.141 where: short stacking energy: -119.253 Base-Backbone interact. energy: -0.193 local terms energy: -129.239156 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -28.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -350.050242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.050242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.050242 (E_RNA) where: Base-Base interactions energy: -241.957 where: short stacking energy: -104.297 Base-Backbone interact. energy: -0.372 local terms energy: -107.720592 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -18.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -280.097351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.097351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.097351 (E_RNA) where: Base-Base interactions energy: -162.749 where: short stacking energy: -84.558 Base-Backbone interact. energy: 0.303 local terms energy: -117.650921 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -17.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -193.622003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.622003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.622003 (E_RNA) where: Base-Base interactions energy: -97.258 where: short stacking energy: -54.822 Base-Backbone interact. energy: -0.195 local terms energy: -96.168561 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -10.500 tors. eta vs tors. theta energy: -9.129 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: 485 Temperature: 1.350000 Total energy: -135.618784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.618784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.618784 (E_RNA) where: Base-Base interactions energy: -44.474 where: short stacking energy: -41.322 Base-Backbone interact. energy: -0.388 local terms energy: -90.757225 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -7.650 tors. eta vs tors. theta energy: 1.191 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: 1, replica: 5 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -499.731278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.731278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.731278 (E_RNA) where: Base-Base interactions energy: -338.691 where: short stacking energy: -136.364 Base-Backbone interact. energy: -0.820 local terms energy: -160.220232 where: bonds (distance) C4'-P energy: -31.672 bonds (distance) P-C4' energy: -33.476 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -39.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -470.040982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.040982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.040982 (E_RNA) where: Base-Base interactions energy: -313.058 where: short stacking energy: -139.469 Base-Backbone interact. energy: -0.245 local terms energy: -156.738082 where: bonds (distance) C4'-P energy: -34.822 bonds (distance) P-C4' energy: -33.574 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -41.837 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: 7 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -476.980114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.980114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.980114 (E_RNA) where: Base-Base interactions energy: -319.130 where: short stacking energy: -140.817 Base-Backbone interact. energy: -0.593 local terms energy: -157.256651 where: bonds (distance) C4'-P energy: -29.507 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -45.044 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: 4, replica: 10 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -454.781257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.781257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.781257 (E_RNA) where: Base-Base interactions energy: -313.853 where: short stacking energy: -137.354 Base-Backbone interact. energy: -0.304 local terms energy: -140.623877 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -41.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -406.979253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.979253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.979253 (E_RNA) where: Base-Base interactions energy: -281.054 where: short stacking energy: -130.310 Base-Backbone interact. energy: -0.050 local terms energy: -125.876011 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -31.927 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -37.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -411.311102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.311102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.311102 (E_RNA) where: Base-Base interactions energy: -280.057 where: short stacking energy: -134.782 Base-Backbone interact. energy: -0.101 local terms energy: -131.153332 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -38.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -296.349019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.349019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.349019 (E_RNA) where: Base-Base interactions energy: -185.656 where: short stacking energy: -89.285 Base-Backbone interact. energy: -0.573 local terms energy: -110.120457 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -18.003 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -23.815 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: 2 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -311.753431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.753431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.753431 (E_RNA) where: Base-Base interactions energy: -202.536 where: short stacking energy: -90.923 Base-Backbone interact. energy: -0.903 local terms energy: -108.314958 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -19.243 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -14.934 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: 9 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -134.097679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.097679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.097679 (E_RNA) where: Base-Base interactions energy: -41.691 where: short stacking energy: -40.529 Base-Backbone interact. energy: -0.703 local terms energy: -91.703907 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -13.729 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: 10, replica: 1 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -143.906478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.906478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.906478 (E_RNA) where: Base-Base interactions energy: -50.207 where: short stacking energy: -48.580 Base-Backbone interact. energy: 0.335 local terms energy: -94.034601 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -20.299 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -8.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -494.022292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.022292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.022292 (E_RNA) where: Base-Base interactions energy: -342.163 where: short stacking energy: -148.246 Base-Backbone interact. energy: -1.253 local terms energy: -150.607031 where: bonds (distance) C4'-P energy: -32.571 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -37.617 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: 487 Temperature: 0.950000 Total energy: -479.397442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.397442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.397442 (E_RNA) where: Base-Base interactions energy: -321.903 where: short stacking energy: -144.732 Base-Backbone interact. energy: -0.684 local terms energy: -156.810056 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -44.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -455.906403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.906403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.906403 (E_RNA) where: Base-Base interactions energy: -303.865 where: short stacking energy: -133.228 Base-Backbone interact. energy: -0.882 local terms energy: -151.159374 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -43.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -449.312494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.312494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.312494 (E_RNA) where: Base-Base interactions energy: -293.704 where: short stacking energy: -125.733 Base-Backbone interact. energy: -0.458 local terms energy: -155.151094 where: bonds (distance) C4'-P energy: -31.966 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -37.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -408.498127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.498127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.498127 (E_RNA) where: Base-Base interactions energy: -269.634 where: short stacking energy: -125.944 Base-Backbone interact. energy: -0.234 local terms energy: -138.629213 where: bonds (distance) C4'-P energy: -33.888 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -36.463 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: 4 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -394.365102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.365102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.365102 (E_RNA) where: Base-Base interactions energy: -257.836 where: short stacking energy: -109.931 Base-Backbone interact. energy: -0.359 local terms energy: -136.170712 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -17.838 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -34.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -298.350955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.350955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.350955 (E_RNA) where: Base-Base interactions energy: -186.636 where: short stacking energy: -83.384 Base-Backbone interact. energy: -0.631 local terms energy: -111.084561 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -9.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -310.965107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.965107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.965107 (E_RNA) where: Base-Base interactions energy: -190.658 where: short stacking energy: -86.567 Base-Backbone interact. energy: -0.351 local terms energy: -119.955670 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -17.096 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: 9, replica: 9 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -146.289471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.289471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.289471 (E_RNA) where: Base-Base interactions energy: -62.456 where: short stacking energy: -30.448 Base-Backbone interact. energy: -0.179 local terms energy: -83.654037 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -22.220 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: 2.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -134.921633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.921633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.921633 (E_RNA) where: Base-Base interactions energy: -56.423 where: short stacking energy: -32.819 Base-Backbone interact. energy: -0.620 local terms energy: -77.879025 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -13.223 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: 6.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -467.903928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.903928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.903928 (E_RNA) where: Base-Base interactions energy: -324.630 where: short stacking energy: -135.004 Base-Backbone interact. energy: -0.867 local terms energy: -142.406496 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -40.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -479.362126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.362126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.362126 (E_RNA) where: Base-Base interactions energy: -318.623 where: short stacking energy: -148.161 Base-Backbone interact. energy: -0.216 local terms energy: -160.523436 where: bonds (distance) C4'-P energy: -34.246 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -46.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -457.297559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.297559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.297559 (E_RNA) where: Base-Base interactions energy: -307.254 where: short stacking energy: -130.622 Base-Backbone interact. energy: -0.024 local terms energy: -150.020023 where: bonds (distance) C4'-P energy: -32.898 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -40.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -453.656970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.656970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.656970 (E_RNA) where: Base-Base interactions energy: -315.463 where: short stacking energy: -129.908 Base-Backbone interact. energy: -0.330 local terms energy: -137.863754 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -38.718 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: 4 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -410.513936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.513936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.513936 (E_RNA) where: Base-Base interactions energy: -261.252 where: short stacking energy: -122.732 Base-Backbone interact. energy: -0.535 local terms energy: -148.726715 where: bonds (distance) C4'-P energy: -29.834 bonds (distance) P-C4' energy: -32.688 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -39.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -389.955748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.955748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.955748 (E_RNA) where: Base-Base interactions energy: -271.652 where: short stacking energy: -115.367 Base-Backbone interact. energy: -0.189 local terms energy: -118.114428 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -31.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -327.303726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.303726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.303726 (E_RNA) where: Base-Base interactions energy: -201.071 where: short stacking energy: -93.763 Base-Backbone interact. energy: 0.675 local terms energy: -126.908291 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -20.889 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: 8, replica: 6 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -288.126022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.126022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.126022 (E_RNA) where: Base-Base interactions energy: -180.354 where: short stacking energy: -87.271 Base-Backbone interact. energy: 1.067 local terms energy: -108.839015 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -12.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -148.581960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.581960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.581960 (E_RNA) where: Base-Base interactions energy: -57.117 where: short stacking energy: -35.576 Base-Backbone interact. energy: -0.080 local terms energy: -91.385424 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -16.343 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -0.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -135.777235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.777235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.777235 (E_RNA) where: Base-Base interactions energy: -37.764 where: short stacking energy: -37.443 Base-Backbone interact. energy: -0.624 local terms energy: -97.388805 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -35.970 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -0.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -475.377309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.377309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.377309 (E_RNA) where: Base-Base interactions energy: -320.402 where: short stacking energy: -145.272 Base-Backbone interact. energy: -0.196 local terms energy: -154.779628 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -36.730 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -40.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -472.067839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.067839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.067839 (E_RNA) where: Base-Base interactions energy: -327.082 where: short stacking energy: -143.987 Base-Backbone interact. energy: -0.786 local terms energy: -144.200229 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -42.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -465.801609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.801609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.801609 (E_RNA) where: Base-Base interactions energy: -318.086 where: short stacking energy: -138.351 Base-Backbone interact. energy: -0.392 local terms energy: -147.324206 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -42.158 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: 4, replica: 8 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -453.201684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.201684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.201684 (E_RNA) where: Base-Base interactions energy: -314.955 where: short stacking energy: -131.571 Base-Backbone interact. energy: -0.526 local terms energy: -137.720494 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -38.137 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: 4 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -393.730226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.730226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.730226 (E_RNA) where: Base-Base interactions energy: -262.414 where: short stacking energy: -124.312 Base-Backbone interact. energy: -0.965 local terms energy: -130.351166 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -31.696 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -30.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -335.712834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.712834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.712834 (E_RNA) where: Base-Base interactions energy: -219.903 where: short stacking energy: -100.952 Base-Backbone interact. energy: -0.077 local terms energy: -115.732984 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -14.735 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -28.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -348.791679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.791679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.791679 (E_RNA) where: Base-Base interactions energy: -212.674 where: short stacking energy: -113.480 Base-Backbone interact. energy: -0.332 local terms energy: -135.786404 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -32.958 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -29.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -310.034608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.034608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.034608 (E_RNA) where: Base-Base interactions energy: -193.064 where: short stacking energy: -101.445 Base-Backbone interact. energy: -0.097 local terms energy: -116.873089 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -11.035 tors. eta vs tors. theta energy: -32.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -153.124941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.124941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.124941 (E_RNA) where: Base-Base interactions energy: -64.841 where: short stacking energy: -36.776 Base-Backbone interact. energy: -0.875 local terms energy: -87.409240 where: bonds (distance) C4'-P energy: -31.226 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -22.057 flat angles P-C4'-P energy: -10.180 tors. eta vs tors. theta energy: -0.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -133.157079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.157079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.157079 (E_RNA) where: Base-Base interactions energy: -50.322 where: short stacking energy: -43.958 Base-Backbone interact. energy: -0.881 local terms energy: -81.954752 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -8.378 tors. eta vs tors. theta energy: 0.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -468.995489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.995489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.995489 (E_RNA) where: Base-Base interactions energy: -312.739 where: short stacking energy: -134.859 Base-Backbone interact. energy: -0.678 local terms energy: -155.578178 where: bonds (distance) C4'-P energy: -31.456 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -39.651 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: 2, replica: 5 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -471.977408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.977408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.977408 (E_RNA) where: Base-Base interactions energy: -320.769 where: short stacking energy: -142.438 Base-Backbone interact. energy: -0.207 local terms energy: -151.002060 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -36.258 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -36.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -476.276049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.276049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.276049 (E_RNA) where: Base-Base interactions energy: -320.119 where: short stacking energy: -141.505 Base-Backbone interact. energy: -0.107 local terms energy: -156.050163 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -27.977 tors. eta vs tors. theta energy: -45.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -465.632200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.632200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.632200 (E_RNA) where: Base-Base interactions energy: -326.507 where: short stacking energy: -141.951 Base-Backbone interact. energy: -0.900 local terms energy: -138.224391 where: bonds (distance) C4'-P energy: -29.992 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -38.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -418.829732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.829732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.829732 (E_RNA) where: Base-Base interactions energy: -286.347 where: short stacking energy: -121.548 Base-Backbone interact. energy: -0.191 local terms energy: -132.291575 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -31.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -352.339475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.339475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.339475 (E_RNA) where: Base-Base interactions energy: -216.821 where: short stacking energy: -101.341 Base-Backbone interact. energy: -2.640 local terms energy: -132.878921 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -33.878 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -28.495 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: 7, replica: 6 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -331.396244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.396244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.396244 (E_RNA) where: Base-Base interactions energy: -218.087 where: short stacking energy: -89.797 Base-Backbone interact. energy: -0.760 local terms energy: -112.549098 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -17.113 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -27.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -341.703064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.703064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.703064 (E_RNA) where: Base-Base interactions energy: -229.177 where: short stacking energy: -109.989 Base-Backbone interact. energy: -0.442 local terms energy: -112.084063 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -23.128 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: 1 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -187.244208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.244208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.244208 (E_RNA) where: Base-Base interactions energy: -103.727 where: short stacking energy: -65.803 Base-Backbone interact. energy: -0.426 local terms energy: -83.090731 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -14.642 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -1.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -147.840005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.840005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.840005 (E_RNA) where: Base-Base interactions energy: -60.941 where: short stacking energy: -52.883 Base-Backbone interact. energy: 0.480 local terms energy: -87.379364 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -20.872 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -0.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -476.805228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.805228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.805228 (E_RNA) where: Base-Base interactions energy: -314.704 where: short stacking energy: -133.575 Base-Backbone interact. energy: -0.260 local terms energy: -161.840944 where: bonds (distance) C4'-P energy: -32.733 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -44.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -481.149546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.149546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.149546 (E_RNA) where: Base-Base interactions energy: -325.875 where: short stacking energy: -137.943 Base-Backbone interact. energy: -0.893 local terms energy: -154.382205 where: bonds (distance) C4'-P energy: -32.778 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -41.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -464.901871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.901871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.901871 (E_RNA) where: Base-Base interactions energy: -317.568 where: short stacking energy: -141.801 Base-Backbone interact. energy: -1.196 local terms energy: -146.137409 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -44.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -448.962403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.962403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.962403 (E_RNA) where: Base-Base interactions energy: -309.754 where: short stacking energy: -130.540 Base-Backbone interact. energy: -0.694 local terms energy: -138.514024 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -32.490 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -34.603 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: 5, replica: 4 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -414.446173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.446173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.446173 (E_RNA) where: Base-Base interactions energy: -284.301 where: short stacking energy: -112.842 Base-Backbone interact. energy: -0.731 local terms energy: -129.414009 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -27.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -355.826078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.826078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.826078 (E_RNA) where: Base-Base interactions energy: -225.555 where: short stacking energy: -112.449 Base-Backbone interact. energy: -0.282 local terms energy: -129.988869 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -32.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -341.169118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.169118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.169118 (E_RNA) where: Base-Base interactions energy: -228.687 where: short stacking energy: -93.834 Base-Backbone interact. energy: -0.637 local terms energy: -111.845891 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -22.099 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -25.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -314.707137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.707137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.707137 (E_RNA) where: Base-Base interactions energy: -210.638 where: short stacking energy: -106.815 Base-Backbone interact. energy: -0.181 local terms energy: -103.888867 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -6.155 tors. eta vs tors. theta energy: -25.172 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: 9, replica: 1 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -176.200079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.200079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.200079 (E_RNA) where: Base-Base interactions energy: -89.580 where: short stacking energy: -59.149 Base-Backbone interact. energy: -0.568 local terms energy: -86.052095 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -22.348 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -1.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -128.430653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.430653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.430653 (E_RNA) where: Base-Base interactions energy: -47.473 where: short stacking energy: -35.295 Base-Backbone interact. energy: -0.695 local terms energy: -80.263157 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -7.248 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: 10 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -479.732760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.732760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.732760 (E_RNA) where: Base-Base interactions energy: -322.350 where: short stacking energy: -138.993 Base-Backbone interact. energy: -0.708 local terms energy: -156.674776 where: bonds (distance) C4'-P energy: -31.448 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -43.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -473.416947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.416947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.416947 (E_RNA) where: Base-Base interactions energy: -322.069 where: short stacking energy: -131.111 Base-Backbone interact. energy: -1.390 local terms energy: -149.957287 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -34.412 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -39.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -458.650782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.650782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.650782 (E_RNA) where: Base-Base interactions energy: -314.196 where: short stacking energy: -122.458 Base-Backbone interact. energy: -1.896 local terms energy: -142.558892 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -36.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -442.115479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.115479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.115479 (E_RNA) where: Base-Base interactions energy: -290.132 where: short stacking energy: -134.147 Base-Backbone interact. energy: -0.283 local terms energy: -151.700500 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -35.845 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -40.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -402.712821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.712821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.712821 (E_RNA) where: Base-Base interactions energy: -270.229 where: short stacking energy: -112.515 Base-Backbone interact. energy: -0.541 local terms energy: -131.943003 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -29.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -347.871631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.871631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.871631 (E_RNA) where: Base-Base interactions energy: -221.579 where: short stacking energy: -103.942 Base-Backbone interact. energy: -0.879 local terms energy: -125.413057 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -31.451 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: -27.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -328.984631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.984631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.984631 (E_RNA) where: Base-Base interactions energy: -208.877 where: short stacking energy: -91.850 Base-Backbone interact. energy: 1.370 local terms energy: -121.477391 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -36.502 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -17.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -324.346455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.346455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.346455 (E_RNA) where: Base-Base interactions energy: -203.475 where: short stacking energy: -93.444 Base-Backbone interact. energy: -0.188 local terms energy: -120.682548 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -25.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -147.103428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.103428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.103428 (E_RNA) where: Base-Base interactions energy: -75.797 where: short stacking energy: -54.321 Base-Backbone interact. energy: -1.068 local terms energy: -70.238160 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -15.171 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -1.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -169.840277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.840277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.840277 (E_RNA) where: Base-Base interactions energy: -87.000 where: short stacking energy: -48.423 Base-Backbone interact. energy: -0.993 local terms energy: -81.847078 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -14.477 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: 4.527 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: 1, replica: 10 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -480.759425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.759425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.759425 (E_RNA) where: Base-Base interactions energy: -326.845 where: short stacking energy: -147.329 Base-Backbone interact. energy: -0.594 local terms energy: -153.319981 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -34.980 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -44.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -461.030642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.030642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.030642 (E_RNA) where: Base-Base interactions energy: -309.855 where: short stacking energy: -138.169 Base-Backbone interact. energy: -0.173 local terms energy: -151.002633 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -41.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -459.376247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.376247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.376247 (E_RNA) where: Base-Base interactions energy: -305.682 where: short stacking energy: -129.839 Base-Backbone interact. energy: 0.027 local terms energy: -153.721059 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -33.443 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -40.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -442.250270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.250270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.250270 (E_RNA) where: Base-Base interactions energy: -285.230 where: short stacking energy: -133.501 Base-Backbone interact. energy: 1.649 local terms energy: -158.668910 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -32.745 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -39.401 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: 493 Temperature: 1.100000 Total energy: -428.718598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.718598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.718598 (E_RNA) where: Base-Base interactions energy: -290.111 where: short stacking energy: -130.388 Base-Backbone interact. energy: -0.396 local terms energy: -138.211005 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -31.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -377.346908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.346908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.346908 (E_RNA) where: Base-Base interactions energy: -240.983 where: short stacking energy: -111.124 Base-Backbone interact. energy: 0.379 local terms energy: -136.743110 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -28.160 tors. eta vs tors. theta energy: -37.284 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: 7, replica: 6 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -327.721733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.721733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.721733 (E_RNA) where: Base-Base interactions energy: -199.453 where: short stacking energy: -98.714 Base-Backbone interact. energy: -0.392 local terms energy: -127.876782 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -25.733 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: 2 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -334.170756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.170756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.170756 (E_RNA) where: Base-Base interactions energy: -217.305 where: short stacking energy: -109.752 Base-Backbone interact. energy: -0.581 local terms energy: -116.284534 where: bonds (distance) C4'-P energy: -15.479 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -27.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -155.522690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.522690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.522690 (E_RNA) where: Base-Base interactions energy: -56.426 where: short stacking energy: -56.509 Base-Backbone interact. energy: -1.145 local terms energy: -97.951520 where: bonds (distance) C4'-P energy: -32.542 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -9.486 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: 10, replica: 1 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -135.385695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.385695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.385695 (E_RNA) where: Base-Base interactions energy: -47.405 where: short stacking energy: -31.035 Base-Backbone interact. energy: 0.470 local terms energy: -88.450932 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -17.413 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: 8 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -476.178796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.178796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.178796 (E_RNA) where: Base-Base interactions energy: -323.844 where: short stacking energy: -139.302 Base-Backbone interact. energy: -0.107 local terms energy: -152.228242 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -33.285 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -37.414 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: 2, replica: 10 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -470.028957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.028957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.028957 (E_RNA) where: Base-Base interactions energy: -314.023 where: short stacking energy: -139.811 Base-Backbone interact. energy: -0.249 local terms energy: -155.757562 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -31.608 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -43.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -450.496412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.496412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.496412 (E_RNA) where: Base-Base interactions energy: -304.067 where: short stacking energy: -144.455 Base-Backbone interact. energy: -0.761 local terms energy: -145.668336 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -41.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -452.616475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.616475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.616475 (E_RNA) where: Base-Base interactions energy: -310.473 where: short stacking energy: -135.950 Base-Backbone interact. energy: -0.257 local terms energy: -141.886707 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -43.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -422.394010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.394010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.394010 (E_RNA) where: Base-Base interactions energy: -288.113 where: short stacking energy: -122.331 Base-Backbone interact. energy: -0.771 local terms energy: -133.510502 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -34.391 flat angles C4'-P-C4' energy: -22.555 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -37.179 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: 4 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -412.825796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.825796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.825796 (E_RNA) where: Base-Base interactions energy: -281.386 where: short stacking energy: -125.961 Base-Backbone interact. energy: -0.451 local terms energy: -130.988912 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -27.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -343.199378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.199378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.199378 (E_RNA) where: Base-Base interactions energy: -211.163 where: short stacking energy: -98.582 Base-Backbone interact. energy: -0.880 local terms energy: -131.156162 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -30.033 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: 6 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -319.594017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.594017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.594017 (E_RNA) where: Base-Base interactions energy: -201.747 where: short stacking energy: -88.206 Base-Backbone interact. energy: -0.333 local terms energy: -117.514339 where: bonds (distance) C4'-P energy: -33.436 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -16.657 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: 9 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -138.955086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.955086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.955086 (E_RNA) where: Base-Base interactions energy: -58.998 where: short stacking energy: -47.240 Base-Backbone interact. energy: 0.505 local terms energy: -80.462246 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -14.222 flat angles P-C4'-P energy: -8.989 tors. eta vs tors. theta energy: 1.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -132.103054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.103054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.103054 (E_RNA) where: Base-Base interactions energy: -45.959 where: short stacking energy: -45.124 Base-Backbone interact. energy: -0.132 local terms energy: -86.012283 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: -6.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -476.630776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.630776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.630776 (E_RNA) where: Base-Base interactions energy: -326.192 where: short stacking energy: -144.940 Base-Backbone interact. energy: 0.966 local terms energy: -151.405156 where: bonds (distance) C4'-P energy: -34.480 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -40.128 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: 2, replica: 7 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -474.556239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.556239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.556239 (E_RNA) where: Base-Base interactions energy: -312.010 where: short stacking energy: -148.060 Base-Backbone interact. energy: -0.316 local terms energy: -162.231005 where: bonds (distance) C4'-P energy: -34.226 bonds (distance) P-C4' energy: -31.378 flat angles C4'-P-C4' energy: -35.232 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -44.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -461.122541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.122541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.122541 (E_RNA) where: Base-Base interactions energy: -312.213 where: short stacking energy: -142.625 Base-Backbone interact. energy: -0.122 local terms energy: -148.787264 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -33.480 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -40.608 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: 5 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -466.317113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.317113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.317113 (E_RNA) where: Base-Base interactions energy: -306.120 where: short stacking energy: -134.661 Base-Backbone interact. energy: -0.786 local terms energy: -159.411135 where: bonds (distance) C4'-P energy: -31.612 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -39.359 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: 495 Temperature: 1.100000 Total energy: -389.676544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.676544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.676544 (E_RNA) where: Base-Base interactions energy: -258.981 where: short stacking energy: -117.634 Base-Backbone interact. energy: -0.310 local terms energy: -130.385515 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -32.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -401.231234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.231234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.231234 (E_RNA) where: Base-Base interactions energy: -266.314 where: short stacking energy: -119.559 Base-Backbone interact. energy: -0.385 local terms energy: -134.531969 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -31.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -331.134582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.134582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.134582 (E_RNA) where: Base-Base interactions energy: -213.114 where: short stacking energy: -100.169 Base-Backbone interact. energy: -0.279 local terms energy: -117.741918 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -9.067 tors. eta vs tors. theta energy: -22.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -296.253109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.253109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.253109 (E_RNA) where: Base-Base interactions energy: -189.039 where: short stacking energy: -80.516 Base-Backbone interact. energy: -0.510 local terms energy: -106.704203 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -24.099 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -17.765 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: 495 Temperature: 1.300000 Total energy: -144.485731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.485731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.485731 (E_RNA) where: Base-Base interactions energy: -57.261 where: short stacking energy: -48.403 Base-Backbone interact. energy: 0.203 local terms energy: -87.427132 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -15.173 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: 0.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -135.976999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.976999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.976999 (E_RNA) where: Base-Base interactions energy: -64.125 where: short stacking energy: -50.243 Base-Backbone interact. energy: -1.562 local terms energy: -70.289807 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -9.470 flat angles P-C4'-P energy: -13.160 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: 7 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -498.912903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.912903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.912903 (E_RNA) where: Base-Base interactions energy: -331.118 where: short stacking energy: -150.890 Base-Backbone interact. energy: -0.488 local terms energy: -167.307434 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -35.295 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -45.958 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: 8 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -475.013991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.013991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.013991 (E_RNA) where: Base-Base interactions energy: -319.834 where: short stacking energy: -133.983 Base-Backbone interact. energy: -0.103 local terms energy: -155.076759 where: bonds (distance) C4'-P energy: -31.830 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -36.453 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -36.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -458.767488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.767488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.767488 (E_RNA) where: Base-Base interactions energy: -302.730 where: short stacking energy: -128.966 Base-Backbone interact. energy: -0.804 local terms energy: -155.232939 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -42.604 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: 10 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -467.730414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.730414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.730414 (E_RNA) where: Base-Base interactions energy: -314.675 where: short stacking energy: -136.860 Base-Backbone interact. energy: -0.375 local terms energy: -152.681118 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -41.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -408.880423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.880423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.880423 (E_RNA) where: Base-Base interactions energy: -271.307 where: short stacking energy: -113.189 Base-Backbone interact. energy: -0.233 local terms energy: -137.340272 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -32.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -394.465583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.465583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.465583 (E_RNA) where: Base-Base interactions energy: -252.027 where: short stacking energy: -112.610 Base-Backbone interact. energy: -0.752 local terms energy: -141.686889 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -38.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -321.911891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.911891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.911891 (E_RNA) where: Base-Base interactions energy: -210.932 where: short stacking energy: -104.956 Base-Backbone interact. energy: -0.704 local terms energy: -110.274946 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -19.011 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: 8, replica: 2 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -335.154121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.154121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.154121 (E_RNA) where: Base-Base interactions energy: -209.932 where: short stacking energy: -100.329 Base-Backbone interact. energy: -0.177 local terms energy: -125.045398 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -15.435 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -27.659 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: 1 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -186.755363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.755363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.755363 (E_RNA) where: Base-Base interactions energy: -96.526 where: short stacking energy: -53.856 Base-Backbone interact. energy: 1.888 local terms energy: -92.117955 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -31.237 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: 4.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -149.013212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.013212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.013212 (E_RNA) where: Base-Base interactions energy: -59.805 where: short stacking energy: -45.285 Base-Backbone interact. energy: 4.100 local terms energy: -93.308073 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -33.732 flat angles C4'-P-C4' energy: -20.486 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: 0.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -488.917295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.917295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.917295 (E_RNA) where: Base-Base interactions energy: -326.331 where: short stacking energy: -143.357 Base-Backbone interact. energy: -0.645 local terms energy: -161.941354 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -33.993 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -43.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -488.341889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.341889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.341889 (E_RNA) where: Base-Base interactions energy: -336.857 where: short stacking energy: -129.962 Base-Backbone interact. energy: -0.351 local terms energy: -151.134295 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -33.476 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -42.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -450.580432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.580432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.580432 (E_RNA) where: Base-Base interactions energy: -303.066 where: short stacking energy: -130.101 Base-Backbone interact. energy: -0.306 local terms energy: -147.209271 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -38.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -429.905934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.905934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.905934 (E_RNA) where: Base-Base interactions energy: -295.379 where: short stacking energy: -119.078 Base-Backbone interact. energy: 0.093 local terms energy: -134.619201 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -27.821 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: 5, replica: 10 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -436.786405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.786405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.786405 (E_RNA) where: Base-Base interactions energy: -296.963 where: short stacking energy: -120.581 Base-Backbone interact. energy: -0.320 local terms energy: -139.503173 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -32.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -386.804365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.804365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.804365 (E_RNA) where: Base-Base interactions energy: -264.946 where: short stacking energy: -127.257 Base-Backbone interact. energy: 1.122 local terms energy: -122.980292 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -27.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -312.816520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.816520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.816520 (E_RNA) where: Base-Base interactions energy: -194.505 where: short stacking energy: -81.805 Base-Backbone interact. energy: -0.496 local terms energy: -117.815289 where: bonds (distance) C4'-P energy: -32.128 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -22.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -301.249633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.249633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.249633 (E_RNA) where: Base-Base interactions energy: -192.198 where: short stacking energy: -92.922 Base-Backbone interact. energy: -0.056 local terms energy: -108.995783 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -8.955 tors. eta vs tors. theta energy: -25.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -200.409022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.409022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.409022 (E_RNA) where: Base-Base interactions energy: -107.918 where: short stacking energy: -58.416 Base-Backbone interact. energy: 0.441 local terms energy: -92.931891 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -12.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -157.632951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.632951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.632951 (E_RNA) where: Base-Base interactions energy: -84.867 where: short stacking energy: -56.587 Base-Backbone interact. energy: 1.344 local terms energy: -74.110634 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -12.849 flat angles C4'-P-C4' energy: -16.645 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -2.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -498.180974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.180974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.180974 (E_RNA) where: Base-Base interactions energy: -341.783 where: short stacking energy: -150.172 Base-Backbone interact. energy: -0.632 local terms energy: -155.766299 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -46.100 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: 8 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -477.581868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.581868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.581868 (E_RNA) where: Base-Base interactions energy: -329.309 where: short stacking energy: -131.108 Base-Backbone interact. energy: -0.602 local terms energy: -147.670780 where: bonds (distance) C4'-P energy: -29.250 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -34.122 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: 5 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -437.735503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.735503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.735503 (E_RNA) where: Base-Base interactions energy: -289.472 where: short stacking energy: -130.771 Base-Backbone interact. energy: -0.095 local terms energy: -148.168328 where: bonds (distance) C4'-P energy: -30.298 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -38.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -426.377212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.377212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.377212 (E_RNA) where: Base-Base interactions energy: -283.223 where: short stacking energy: -119.167 Base-Backbone interact. energy: -0.254 local terms energy: -142.900503 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -36.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -395.407552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.407552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.407552 (E_RNA) where: Base-Base interactions energy: -263.540 where: short stacking energy: -118.911 Base-Backbone interact. energy: -0.332 local terms energy: -131.535918 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -32.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -440.520342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.520342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.520342 (E_RNA) where: Base-Base interactions energy: -299.594 where: short stacking energy: -123.356 Base-Backbone interact. energy: 0.087 local terms energy: -141.013291 where: bonds (distance) C4'-P energy: -32.284 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -35.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -327.104686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.104686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.104686 (E_RNA) where: Base-Base interactions energy: -205.106 where: short stacking energy: -97.908 Base-Backbone interact. energy: -0.216 local terms energy: -121.783153 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -21.255 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -28.831 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: 8, replica: 2 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -245.501289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.501289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.501289 (E_RNA) where: Base-Base interactions energy: -151.553 where: short stacking energy: -69.735 Base-Backbone interact. energy: -0.867 local terms energy: -93.080652 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -10.962 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: 9, replica: 1 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -189.100893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.100893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.100893 (E_RNA) where: Base-Base interactions energy: -90.637 where: short stacking energy: -45.870 Base-Backbone interact. energy: -0.147 local terms energy: -98.317275 where: bonds (distance) C4'-P energy: -30.286 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -22.361 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -1.738 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: 9 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -140.807628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.807628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.807628 (E_RNA) where: Base-Base interactions energy: -63.698 where: short stacking energy: -42.696 Base-Backbone interact. energy: 2.071 local terms energy: -79.180086 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -18.799 flat angles P-C4'-P energy: -10.621 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: 7 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -497.758770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.758770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.758770 (E_RNA) where: Base-Base interactions energy: -337.518 where: short stacking energy: -149.220 Base-Backbone interact. energy: -0.211 local terms energy: -160.028825 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -32.163 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -47.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -471.376120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.376120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.376120 (E_RNA) where: Base-Base interactions energy: -313.772 where: short stacking energy: -132.373 Base-Backbone interact. energy: -0.543 local terms energy: -157.061762 where: bonds (distance) C4'-P energy: -29.507 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -39.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -445.693279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.693279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.693279 (E_RNA) where: Base-Base interactions energy: -294.054 where: short stacking energy: -120.048 Base-Backbone interact. energy: -0.428 local terms energy: -151.211367 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -32.988 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -38.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -407.937354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.937354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.937354 (E_RNA) where: Base-Base interactions energy: -269.432 where: short stacking energy: -118.752 Base-Backbone interact. energy: -0.519 local terms energy: -137.986458 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -34.119 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: 5, replica: 3 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -425.489466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.489466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.489466 (E_RNA) where: Base-Base interactions energy: -289.335 where: short stacking energy: -118.541 Base-Backbone interact. energy: 0.912 local terms energy: -137.066995 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -32.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -414.849447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.849447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.849447 (E_RNA) where: Base-Base interactions energy: -274.860 where: short stacking energy: -122.205 Base-Backbone interact. energy: -0.316 local terms energy: -139.673117 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -33.752 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -30.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -337.871892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.871892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.871892 (E_RNA) where: Base-Base interactions energy: -212.367 where: short stacking energy: -105.864 Base-Backbone interact. energy: -0.733 local terms energy: -124.771280 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -27.030 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: 2 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -283.285980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.285980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.285980 (E_RNA) where: Base-Base interactions energy: -176.268 where: short stacking energy: -89.688 Base-Backbone interact. energy: -0.178 local terms energy: -106.840277 where: bonds (distance) C4'-P energy: -12.968 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -20.127 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: 9, replica: 1 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -141.499280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.499280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.499280 (E_RNA) where: Base-Base interactions energy: -49.870 where: short stacking energy: -40.666 Base-Backbone interact. energy: 0.332 local terms energy: -91.961877 where: bonds (distance) C4'-P energy: -30.058 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -13.469 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -0.943 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: 10, replica: 9 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -129.838985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.838985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.838985 (E_RNA) where: Base-Base interactions energy: -35.438 where: short stacking energy: -34.411 Base-Backbone interact. energy: -0.213 local terms energy: -94.188043 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -0.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -478.967421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.967421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.967421 (E_RNA) where: Base-Base interactions energy: -319.208 where: short stacking energy: -142.350 Base-Backbone interact. energy: -0.345 local terms energy: -159.415023 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -32.584 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -41.852 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: 7 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -487.649531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.649531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.649531 (E_RNA) where: Base-Base interactions energy: -336.408 where: short stacking energy: -153.163 Base-Backbone interact. energy: -0.876 local terms energy: -150.366017 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -42.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -414.867178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.867178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.867178 (E_RNA) where: Base-Base interactions energy: -273.259 where: short stacking energy: -109.957 Base-Backbone interact. energy: -0.458 local terms energy: -141.150730 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -31.687 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: 500 Temperature: 1.050000 Total energy: -438.289901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.289901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.289901 (E_RNA) where: Base-Base interactions energy: -306.373 where: short stacking energy: -128.506 Base-Backbone interact. energy: -0.926 local terms energy: -130.991326 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -31.295 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: 5, replica: 10 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -416.928902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.928902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.928902 (E_RNA) where: Base-Base interactions energy: -294.604 where: short stacking energy: -119.978 Base-Backbone interact. energy: 0.002 local terms energy: -122.327785 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -32.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -404.727770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.727770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.727770 (E_RNA) where: Base-Base interactions energy: -269.070 where: short stacking energy: -123.778 Base-Backbone interact. energy: -1.756 local terms energy: -133.902487 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -24.099 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -36.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -274.708343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.708343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.708343 (E_RNA) where: Base-Base interactions energy: -151.486 where: short stacking energy: -78.752 Base-Backbone interact. energy: -0.326 local terms energy: -122.895525 where: bonds (distance) C4'-P energy: -33.221 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -19.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -320.693245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.693245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.693245 (E_RNA) where: Base-Base interactions energy: -195.742 where: short stacking energy: -88.932 Base-Backbone interact. energy: 0.592 local terms energy: -125.543176 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -28.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -161.487538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.487538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.487538 (E_RNA) where: Base-Base interactions energy: -70.349 where: short stacking energy: -41.011 Base-Backbone interact. energy: 1.197 local terms energy: -92.335046 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -0.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -127.934583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.934583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.934583 (E_RNA) where: Base-Base interactions energy: -50.848 where: short stacking energy: -39.628 Base-Backbone interact. energy: 0.021 local terms energy: -77.107817 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -8.250 tors. eta vs tors. theta energy: 5.521 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: 8 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -475.811606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.811606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.811606 (E_RNA) where: Base-Base interactions energy: -318.470 where: short stacking energy: -142.256 Base-Backbone interact. energy: -0.207 local terms energy: -157.134365 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -45.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -482.492892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.492892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.492892 (E_RNA) where: Base-Base interactions energy: -325.451 where: short stacking energy: -142.246 Base-Backbone interact. energy: -0.775 local terms energy: -156.267433 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -32.222 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -40.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -427.505395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.505395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.505395 (E_RNA) where: Base-Base interactions energy: -290.358 where: short stacking energy: -122.283 Base-Backbone interact. energy: -0.368 local terms energy: -136.778744 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -32.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -443.553771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.553771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.553771 (E_RNA) where: Base-Base interactions energy: -295.742 where: short stacking energy: -123.203 Base-Backbone interact. energy: 0.711 local terms energy: -148.523277 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -35.223 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -37.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -411.231158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.231158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.231158 (E_RNA) where: Base-Base interactions energy: -279.293 where: short stacking energy: -115.870 Base-Backbone interact. energy: -0.042 local terms energy: -131.896184 where: bonds (distance) C4'-P energy: -31.685 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -32.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -395.975153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.975153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.975153 (E_RNA) where: Base-Base interactions energy: -258.285 where: short stacking energy: -118.293 Base-Backbone interact. energy: -0.979 local terms energy: -136.711808 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -35.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -267.570282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.570282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.570282 (E_RNA) where: Base-Base interactions energy: -164.837 where: short stacking energy: -68.437 Base-Backbone interact. energy: -0.656 local terms energy: -102.077160 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -12.648 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: 6 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -324.155304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.155304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.155304 (E_RNA) where: Base-Base interactions energy: -199.738 where: short stacking energy: -105.014 Base-Backbone interact. energy: -1.326 local terms energy: -123.091334 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -25.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -163.393494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.393494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.393494 (E_RNA) where: Base-Base interactions energy: -67.258 where: short stacking energy: -33.185 Base-Backbone interact. energy: -0.188 local terms energy: -95.947442 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -13.081 flat angles P-C4'-P energy: -16.062 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: 10, replica: 1 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -135.507241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.507241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.507241 (E_RNA) where: Base-Base interactions energy: -51.778 where: short stacking energy: -45.540 Base-Backbone interact. energy: -0.655 local terms energy: -83.074746 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -16.228 flat angles P-C4'-P energy: -8.211 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) replica 7 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 25230286 moves confirmed later: 28340837 all moves confirmed: 53571123 percent of confirmed moves: 6.696390 current total energy: -457.194089 recalc. total energy: -457.194089 replica 8 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 33722311 moves confirmed later: 39535359 all moves confirmed: 73257670 percent of confirmed moves: 9.157209 current total energy: -429.794449 recalc. total energy: -429.794449 replica 10 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 28258702 moves confirmed later: 32506129 all moves confirmed: 60764831 percent of confirmed moves: 7.595604 current total energy: -398.229542 recalc. total energy: -398.229542 replica 4 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 24321577 moves confirmed later: 27389464 all moves confirmed: 51711041 percent of confirmed moves: 6.463880 current total energy: -379.047243 recalc. total energy: -379.047243 replica 5 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 33236114 moves confirmed later: 39019844 all moves confirmed: 72255958 percent of confirmed moves: 9.031995 current total energy: -393.188492 recalc. total energy: -393.188492 replica 3 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 31317404 moves confirmed later: 36442710 all moves confirmed: 67760114 percent of confirmed moves: 8.470014 current total energy: -348.585306 recalc. total energy: -348.585306 replica 6 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 49846161 moves confirmed later: 60557150 all moves confirmed: 110403311 percent of confirmed moves: 13.800414 current total energy: -208.501865 recalc. total energy: -208.501865 replica 2 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 34146697 moves confirmed later: 40075229 all moves confirmed: 74221926 percent of confirmed moves: 9.277741 current total energy: -171.444778 recalc. total energy: -171.444778 replica 1 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 51440541 moves confirmed later: 62784001 all moves confirmed: 114224542 percent of confirmed moves: 14.278068 current total energy: -95.995244 recalc. total energy: -95.995244 replica 9 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 34483579 moves confirmed later: 40106756 all moves confirmed: 74590335 percent of confirmed moves: 9.323792 current total energy: -102.317044 recalc. total energy: -102.317044 out arg RESULTS//1/1-a21c7401_01 Time of doing 8000000 iterations: 5549.094 seconds